2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C13H13BrF2N2O3 — CID 102854411

IUPAC2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1CCCC1C(=O)O
InChIInChI=1S/C13H13BrF2N2O3/c14-7-4-11(9(16)5-8(7)15)18-13(21)17-10-3-1-2-6(10)12(19)20/h4-6,10H,1-3H2,(H,19,20)(H2,17,18,21)
InChIKeyNGGXJBSIFZIYHO-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.10
Rot. Bonds3

About 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 102854411) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID102854411
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC1CCCC1C(=O)O
InChIInChI=1S/C13H13BrF2N2O3/c14-7-4-11(9(16)5-8(7)15)18-13(21)17-10-3-1-2-6(10)12(19)20/h4-6,10H,1-3H2,(H,19,20)(H2,17,18,21)
InChIKeyNGGXJBSIFZIYHO-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552
2-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81279700
2-[(2-bromo-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 82766632
2-[(4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816695
2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64815711
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 102854445
1-(2-hydroxycyclohexyl)-3-(2,4,5-trifluorophenyl)urea
CID 111103807
6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 102846194
1-(2-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 62956599
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
trans-(1S,2S)-2-(5-bromo-2,4-difluoroanilino)cyclopentan-1-ol
CID 102853369
2-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 79046093

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 102854411) is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is O=C(Nc1cc(Br)c(F)cc1F)NC1CCCC1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is NGGXJBSIFZIYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c14-7-4-11(9(16)5-8(7)15)18-13(21)17-10-3-1-2-6(10)12(19)20/h4-6,10H,1-3H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 363.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 102854411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).