4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H15BrClFN2O3 — CID 122092526

IUPAC4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(Br)cc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15BrClFN2O3/c15-9-5-10(16)12(6-11(9)17)19-14(22)18-8-3-1-7(2-4-8)13(20)21/h5-8H,1-4H2,(H,20,21)(H2,18,19,22)
InChIKeyWVTFJBYSTUXXNC-UHFFFAOYSA-N
MW393.64 g/mol
LogP4.01
Rot. Bonds3

About 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122092526) has the molecular formula C14H15BrClFN2O3 and a molecular weight of 393.64 g/mol. Its IUPAC name is 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122092526
Molecular FormulaC14H15BrClFN2O3
Molecular Weight393.64 g/mol
Exact Mass391.99
IUPAC Name4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(Br)cc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H15BrClFN2O3/c15-9-5-10(16)12(6-11(9)17)19-14(22)18-8-3-1-7(2-4-8)13(20)21/h5-8H,1-4H2,(H,20,21)(H2,18,19,22)
InChIKeyWVTFJBYSTUXXNC-UHFFFAOYSA-N
XLogP4.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.01
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

3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107593237
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075076
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
3-[(2-bromo-4-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81281055
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
4-[(2,3-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61209411
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
cis-(1R,3S)-3-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319809
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076486
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122092526) is 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)c(Br)cc1Cl)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WVTFJBYSTUXXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2O3/c15-9-5-10(16)12(6-11(9)17)19-14(22)18-8-3-1-7(2-4-8)13(20)21/h5-8H,1-4H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 393.64 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122092526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).