2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid

C14H18F3NO2 — CID 116534463

IUPAC2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
SMILESCc1c(NC(C)CCCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-9(5-4-8-14(15,16)17)18-12-7-3-6-11(10(12)2)13(19)20/h3,6-7,9,18H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyJYOHXOLELVEJAL-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.23
Rot. Bonds6

About 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid

2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid (PubChem CID 116534463) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
PubChem CID116534463
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
SMILESCc1c(NC(C)CCCC(F)(F)F)cccc1C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-9(5-4-8-14(15,16)17)18-12-7-3-6-11(10(12)2)13(19)20/h3,6-7,9,18H,4-5,8H2,1-2H3,(H,19,20)
InChIKeyJYOHXOLELVEJAL-UHFFFAOYSA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
N,2-dimethyl-3-(nonan-2-ylamino)benzamide
CID 43734562
2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789397
2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-fluoro-6-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116535087
N-(6,6,6-trifluorohexan-2-yl)isoquinolin-5-amine
CID 116534270
methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
CID 116534264
2-methyl-3-(2-methylpentylamino)benzoic acid
CID 43737198
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The IUPAC name of 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid (CID 116534463) is 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid is Cc1c(NC(C)CCCC(F)(F)F)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The InChIKey is JYOHXOLELVEJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9(5-4-8-14(15,16)17)18-12-7-3-6-11(10(12)2)13(19)20/h3,6-7,9,18H,4-5,8H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid has a molecular weight of 289.30 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid is sourced from PubChem (CID 116534463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).