1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide

C16H15F7N2OS — CID 162252865

IUPAC1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)S1(N)C=CC=C1
InChIInChI=1S/C16H15F7N2OS/c1-9-7-11(14(17,15(18,19)20)16(21,22)23)8-10(2)12(9)25-13(26)27(24)5-3-4-6-27/h3-8H,24H2,1-2H3,(H,25,26)
InChIKeyZYFGDTAOVICVLO-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.84
Rot. Bonds2

About 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide

1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide (PubChem CID 162252865) has the molecular formula C16H15F7N2OS and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide
PubChem CID162252865
Molecular FormulaC16H15F7N2OS
Molecular Weight416.36 g/mol
Exact Mass416.08
IUPAC Name1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)S1(N)C=CC=C1
InChIInChI=1S/C16H15F7N2OS/c1-9-7-11(14(17,15(18,19)20)16(21,22)23)8-10(2)12(9)25-13(26)27(24)5-3-4-6-27/h3-8H,24H2,1-2H3,(H,25,26)
InChIKeyZYFGDTAOVICVLO-UHFFFAOYSA-N
XLogP5.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylanilino]propanal
CID 130328584
N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide
CID 86640288
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]formamide
CID 123283645

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide?
The IUPAC name of 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide (CID 162252865) is 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide.
What is the SMILES notation for 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide?
The canonical SMILES for 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)S1(N)C=CC=C1.
What is the InChIKey of 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide?
The InChIKey is ZYFGDTAOVICVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F7N2OS/c1-9-7-11(14(17,15(18,19)20)16(21,22)23)8-10(2)12(9)25-13(26)27(24)5-3-4-6-27/h3-8H,24H2,1-2H3,(H,25,26).
What are the key properties of 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide?
1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 5.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]thiophene-1-carboxamide is sourced from PubChem (CID 162252865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).