3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

C13H13ClF3NO2 — CID 102669858

IUPAC3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C13H13ClF3NO2/c14-11-5-8(12(19)20)1-2-9(11)6-18(10-3-4-10)7-13(15,16)17/h1-2,5,10H,3-4,6-7H2,(H,19,20)
InChIKeyXKFMVTZHBVDCSX-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (PubChem CID 102669858) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
PubChem CID102669858
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1
InChIInChI=1S/C13H13ClF3NO2/c14-11-5-8(12(19)20)1-2-9(11)6-18(10-3-4-10)7-13(15,16)17/h1-2,5,10H,3-4,6-7H2,(H,19,20)
InChIKeyXKFMVTZHBVDCSX-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666899
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640935
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 106993674
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117129
2-[4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]acetohydrazide
CID 105351807
5-chloro-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]pyridine-3-carboxylic acid
CID 55009351
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 63073825

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (CID 102669858) is 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CC(F)(F)F)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The InChIKey is XKFMVTZHBVDCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c14-11-5-8(12(19)20)1-2-9(11)6-18(10-3-4-10)7-13(15,16)17/h1-2,5,10H,3-4,6-7H2,(H,19,20).
What are the key properties of 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid has a molecular weight of 307.70 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102669858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).