1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H16BrFN2O3 — CID 107629068

IUPAC1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1Br)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16BrFN2O3/c15-10-5-4-9(16)8-11(10)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyIEEAXJOZYFAVNY-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.50
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 107629068) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID107629068
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1Br)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H16BrFN2O3/c15-10-5-4-9(16)8-11(10)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21)
InChIKeyIEEAXJOZYFAVNY-UHFFFAOYSA-N
XLogP3.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854347
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[(2,3,4-trifluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61182116
1-[(3-bromo-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107627199
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(2,3-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61208643
1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 107629068) is 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)ccc1Br)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IEEAXJOZYFAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c15-10-5-4-9(16)8-11(10)17-13(21)18-14(12(19)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 359.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107629068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).