1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid

C15H18F3NO2 — CID 106702526

IUPAC1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
SMILESNc1ccc(C(F)(F)F)cc1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-5-6-12(19)11(9-10)14(13(20)21)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,19H2,(H,20,21)
InChIKeyFPDICHZWSZQIQU-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.96
Rot. Bonds2

About 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid

1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid (PubChem CID 106702526) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
PubChem CID106702526
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
SMILESNc1ccc(C(F)(F)F)cc1C1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)10-5-6-12(19)11(9-10)14(13(20)21)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,19H2,(H,20,21)
InChIKeyFPDICHZWSZQIQU-UHFFFAOYSA-N
XLogP3.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
4-(2-amino-5-tert-butylphenyl)oxane-4-carboxylic acid
CID 106702277
1-[2,4-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 138110947
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
3-(2-amino-5-tert-butylphenyl)oxolane-3-carboxylic acid
CID 106702569
7-methyl-4-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 68524778
1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702453
1-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117344962
1-(2-amino-3,5-dimethylphenyl)cycloheptane-1-carboxylic acid
CID 106702527
1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
CID 115045193

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid (CID 106702526) is 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid is Nc1ccc(C(F)(F)F)cc1C1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid?
The InChIKey is FPDICHZWSZQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)10-5-6-12(19)11(9-10)14(13(20)21)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,19H2,(H,20,21).
What are the key properties of 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid?
1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106702526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).