2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid

C16H18F3NO3 — CID 119352029

IUPAC2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-5-2-4-11(9-12)15(23)20-13-6-1-3-10(7-13)8-14(21)22/h1,3,6-7,11-12H,2,4-5,8-9H2,(H,20,23)(H,21,22)
InChIKeyQHGHRAIDDYDBPH-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.62
Rot. Bonds4

About 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid

2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid (PubChem CID 119352029) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
PubChem CID119352029
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-5-2-4-11(9-12)15(23)20-13-6-1-3-10(7-13)8-14(21)22/h1,3,6-7,11-12H,2,4-5,8-9H2,(H,20,23)(H,21,22)
InChIKeyQHGHRAIDDYDBPH-UHFFFAOYSA-N
XLogP3.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441034
3-[[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241234
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
CID 120530686
N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 55773022
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(4-formylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106912255
2-[3-[(2-cyclopropylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 75482501
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
2-[3-[(2-cyclohexylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 119351630
2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119254310
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 154750724

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid (CID 119352029) is 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)C2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The InChIKey is QHGHRAIDDYDBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)12-5-2-4-11(9-12)15(23)20-13-6-1-3-10(7-13)8-14(21)22/h1,3,6-7,11-12H,2,4-5,8-9H2,(H,20,23)(H,21,22).
What are the key properties of 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119352029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).