1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea

C12H14FN3O2 — CID 97025761

IUPAC1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3O2/c1-2-10(7-17)15-12(18)16-11-4-3-9(13)5-8(11)6-14/h3-5,10,17H,2,7H2,1H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyFTSJWQKKJIWFPD-SNVBAGLBSA-N
MW251.26 g/mol
LogP1.59
Rot. Bonds4

About 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea

1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea (PubChem CID 97025761) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
PubChem CID97025761
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3O2/c1-2-10(7-17)15-12(18)16-11-4-3-9(13)5-8(11)6-14/h3-5,10,17H,2,7H2,1H3,(H2,15,16,18)/t10-/m1/s1
InChIKeyFTSJWQKKJIWFPD-SNVBAGLBSA-N
XLogP1.59
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea (CID 97025761) is 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea is CC[C@H](CO)NC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea?
The InChIKey is FTSJWQKKJIWFPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-2-10(7-17)15-12(18)16-11-4-3-9(13)5-8(11)6-14/h3-5,10,17H,2,7H2,1H3,(H2,15,16,18)/t10-/m1/s1.
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea?
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea has a molecular weight of 251.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97025761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).