1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C15H22F2N2O2 — CID 91650211

IUPAC1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC(c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14?/m0/s1
InChIKeyIAOAVFLOQKHKMI-ZSOXZCCMSA-N
MW300.35 g/mol
LogP2.73
Rot. Bonds6

About 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 91650211) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID91650211
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC(c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14?/m0/s1
InChIKeyIAOAVFLOQKHKMI-ZSOXZCCMSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 91650211) is 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)NC(c1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is IAOAVFLOQKHKMI-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-4-11(8-20)18-15(21)19-14(9(2)3)10-5-6-12(16)13(17)7-10/h5-7,9,11,14,20H,4,8H2,1-3H3,(H2,18,19,21)/t11-,14?/m0/s1.
What are the key properties of 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 300.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-2-methylpropyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 91650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).