1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C14H16BrFN2O2 — CID 99831977

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1cc(F)c(Br)cc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H16BrFN2O2/c1-8-4-12(16)11(15)6-13(8)18-14(20)17-10-3-2-9(5-10)7-19/h2-4,6,9-10,19H,5,7H2,1H3,(H2,17,18,20)/t9-,10+/m0/s1
InChIKeyAWWHUEFWQAVNHZ-VHSXEESVSA-N
MW343.20 g/mol
LogP2.96
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 99831977) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID99831977
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1cc(F)c(Br)cc1NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C14H16BrFN2O2/c1-8-4-12(16)11(15)6-13(8)18-14(20)17-10-3-2-9(5-10)7-19/h2-4,6,9-10,19H,5,7H2,1H3,(H2,17,18,20)/t9-,10+/m0/s1
InChIKeyAWWHUEFWQAVNHZ-VHSXEESVSA-N
XLogP2.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111637054
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
CID 111637010
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107593237
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 102854445
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 111631319
1-(4,6-dimethyl-2-pyridinyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 75523326
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 107614393
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
3-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dimethylurea
CID 103269164
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 99831977) is 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is Cc1cc(F)c(Br)cc1NC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is AWWHUEFWQAVNHZ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8-4-12(16)11(15)6-13(8)18-14(20)17-10-3-2-9(5-10)7-19/h2-4,6,9-10,19H,5,7H2,1H3,(H2,17,18,20)/t9-,10+/m0/s1.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 343.20 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 99831977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).