2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C14H14F3NO2 — CID 117194011

IUPAC2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20)
InChIKeyJSFCDNHZHBZMSZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.55
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194011) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194011
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20)
InChIKeyJSFCDNHZHBZMSZ-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
3-ethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 64999935
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
2-[2-[3-(trifluoromethyl)phenyl]piperidin-2-yl]acetic acid
CID 115059093
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
2-[3-(trifluoromethyl)phenyl]-1,3-dioxane-2-carboxylic acid
CID 70195563
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178190201
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
bis[3-phenyl-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 57209775
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]acetamide;hydrochloride
CID 119752290
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194011) is 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(c2cccc(C(F)(F)F)c2)CC2CCC1N2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JSFCDNHZHBZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)9-3-1-2-8(6-9)13(12(19)20)7-10-4-5-11(13)18-10/h1-3,6,10-11,18H,4-5,7H2,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).