3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid

C14H18F3NO2 — CID 116534457

IUPAC3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CCCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-9-8-11(13(19)20)5-6-12(9)18-10(2)4-3-7-14(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyWHSMKMPSAMOATK-UHFFFAOYSA-N
MW289.30 g/mol
LogP4.23
Rot. Bonds6

About 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid

3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid (PubChem CID 116534457) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
PubChem CID116534457
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CCCC(F)(F)F
InChIInChI=1S/C14H18F3NO2/c1-9-8-11(13(19)20)5-6-12(9)18-10(2)4-3-7-14(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyWHSMKMPSAMOATK-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-(nonan-2-ylamino)benzoic acid
CID 43736082
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
methyl 4-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoate
CID 116534264
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
2-methyl-3-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534463
2-methyl-N-(6,6,6-trifluorohexan-2-yl)-5-(trifluoromethyl)aniline
CID 116534878
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid (CID 116534457) is 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NC(C)CCCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
The InChIKey is WHSMKMPSAMOATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9-8-11(13(19)20)5-6-12(9)18-10(2)4-3-7-14(15,16)17/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid?
3-methyl-4-(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 3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid is sourced from PubChem (CID 116534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).