1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

C13H14BrF2NO2 — CID 106702453

IUPAC1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESNc1ccc(Br)cc1C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C13H14BrF2NO2/c14-8-1-2-10(17)9(7-8)12(11(18)19)3-5-13(15,16)6-4-12/h1-2,7H,3-6,17H2,(H,18,19)
InChIKeyVSCWMKONTAVBSY-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.56
Rot. Bonds2

About 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid

1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 106702453) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID106702453
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Name1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESNc1ccc(Br)cc1C1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C13H14BrF2NO2/c14-8-1-2-10(17)9(7-8)12(11(18)19)3-5-13(15,16)6-4-12/h1-2,7H,3-6,17H2,(H,18,19)
InChIKeyVSCWMKONTAVBSY-UHFFFAOYSA-N
XLogP3.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.56
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

methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
1-(2-amino-3,5-difluorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702449
1-(2-amino-5-fluorophenyl)cycloheptane-1-carboxylic acid
CID 106702511
1-[2-amino-5-(trifluoromethyl)phenyl]cycloheptane-1-carboxylic acid
CID 106702526
[1-(2-amino-5-bromophenyl)cyclopentyl]methanol
CID 67061217
4-(4-bromo-2-fluorophenyl)piperidine-4-carboxylic acid
CID 150033708
1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117496068
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
2-(1-aminocyclopentyl)-4-bromoaniline
CID 89287686
6-bromo-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 18545988
1-(5-bromo-3-ethyl-2-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117458815
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 106702453) is 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is Nc1ccc(Br)cc1C1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is VSCWMKONTAVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c14-8-1-2-10(17)9(7-8)12(11(18)19)3-5-13(15,16)6-4-12/h1-2,7H,3-6,17H2,(H,18,19).
What are the key properties of 1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid?
1-(2-amino-5-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 334.16 g/mol, XLogP of 3.56, 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-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 106702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).