1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea

C12H21F3N2O2 — CID 86817460

IUPAC1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-9(7-18)16-11(19)17-10-5-3-8(4-6-10)12(13,14)15/h8-10,18H,2-7H2,1H3,(H2,16,17,19)/t8?,9-,10?/m0/s1
InChIKeyHZPBQIYZNPNGJV-KYHHOPLUSA-N
MW282.31 g/mol
LogP2.18
Rot. Bonds4

About 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea

1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 86817460) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID86817460
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC[C@@H](CO)NC(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-2-9(7-18)16-11(19)17-10-5-3-8(4-6-10)12(13,14)15/h8-10,18H,2-7H2,1H3,(H2,16,17,19)/t8?,9-,10?/m0/s1
InChIKeyHZPBQIYZNPNGJV-KYHHOPLUSA-N
XLogP2.18
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]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-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 86817460) is 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC[C@@H](CO)NC(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is HZPBQIYZNPNGJV-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-9(7-18)16-11(19)17-10-5-3-8(4-6-10)12(13,14)15/h8-10,18H,2-7H2,1H3,(H2,16,17,19)/t8?,9-,10?/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 282.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 86817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).