4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid

C53H39ClF14N4O4 — CID 160619076

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2ncccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N.O=C(Cl)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C22H16F7NO.C11H10F7N.C10H6ClNO.C10H7NO2/c1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30-18;1-5-3-7(4-6(2)8(5)19)9(12,10(13,14)15)11(16,17)18;11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-10H,11H2,1-2H3;3-4H,19H2,1-2H3;1-6H;1-6H,(H,12,13)
InChIKeyRGLWIAYEGVZEQF-UHFFFAOYSA-N
MW1097.34 g/mol
LogP15.29
Rot. Bonds7

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid (PubChem CID 160619076) has the molecular formula C53H39ClF14N4O4 and a molecular weight of 1097.34 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
PubChem CID160619076
Molecular FormulaC53H39ClF14N4O4
Molecular Weight1097.34 g/mol
Exact Mass1096.24
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2ncccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N.O=C(Cl)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C22H16F7NO.C11H10F7N.C10H6ClNO.C10H7NO2/c1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30-18;1-5-3-7(4-6(2)8(5)19)9(12,10(13,14)15)11(16,17)18;11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-10H,11H2,1-2H3;3-4H,19H2,1-2H3;1-6H;1-6H,(H,12,13)
InChIKeyRGLWIAYEGVZEQF-UHFFFAOYSA-N
XLogP15.29
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.34
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid with MolForge

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Related Compounds

5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
5-[[3-[8-(Trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
CID 25224645
4-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2-methylbenzoic acid
CID 25225787
5-[[3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
CID 25225972
6-[({5-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]pyridin-3-yl}methyl)amino]-2-naphthoic acid
CID 25226323
4-({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]benzyl}amino)-2,5-dimethylbenzoic acid
CID 25226505
4-[[5-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]pyridin-3-yl]methylamino]-2,5-dimethylbenzoic acid
CID 25226506
4-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 25226694
4-[[3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]-2,3-dimethylbenzoic acid
CID 25226696
2,5-Dimethyl-4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 25226882
5-[[5-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]pyridin-3-yl]methylamino]naphthalene-1-carboxylic acid
CID 25227071
4-({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Benzyl}Amino)Benzoic Acid
CID 66913138

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid (CID 160619076) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1CC(=O)c1ccc2ncccc2c1.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1N.O=C(Cl)c1ccc2ncccc2c1.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?
The InChIKey is RGLWIAYEGVZEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7NO.C11H10F7N.C10H6ClNO.C10H7NO2/c1-12-8-16(20(23,21(24,25)26)22(27,28)29)9-13(2)17(12)11-19(31)15-5-6-18-14(10-15)4-3-7-30-18;1-5-3-7(4-6(2)8(5)19)9(12,10(13,14)15)11(16,17)18;11-10(13)8-3-4-9-7(6-8)2-1-5-12-9;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-10H,11H2,1-2H3;3-4H,19H2,1-2H3;1-6H;1-6H,(H,12,13).
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid has a molecular weight of 1097.34 g/mol, XLogP of 15.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylaniline;2-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-1-quinolin-6-ylethanone;quinoline-6-carbonyl chloride;quinoline-6-carboxylic acid is sourced from PubChem (CID 160619076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).