1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea

C12H16ClFN2O2 — CID 110922317

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O2/c1-2-9(7-17)16-12(18)15-6-8-3-4-11(14)10(13)5-8/h3-5,9,17H,2,6-7H2,1H3,(H2,15,16,18)
InChIKeyYSRRCPWKJWPFPI-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.05
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 110922317) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID110922317
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O2/c1-2-9(7-17)16-12(18)15-6-8-3-4-11(14)10(13)5-8/h3-5,9,17H,2,6-7H2,1H3,(H2,15,16,18)
InChIKeyYSRRCPWKJWPFPI-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110910378
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
1-(1-hydroxybutan-2-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 110892404
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424633
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea (CID 110922317) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is YSRRCPWKJWPFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-2-9(7-17)16-12(18)15-6-8-3-4-11(14)10(13)5-8/h3-5,9,17H,2,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 274.72 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 110922317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).