1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

C15H19F3N2O — CID 32534298

IUPAC1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,19,20,21)/t12-,13-/m0/s1
InChIKeyNDKCIQMEVPXAKO-STQMWFEESA-N
MW300.32 g/mol
LogP3.61
Rot. Bonds3

About 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 32534298) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID32534298
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,19,20,21)/t12-,13-/m0/s1
InChIKeyNDKCIQMEVPXAKO-STQMWFEESA-N
XLogP3.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24664741
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36965311
1-phenylmethoxy-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 36969496
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 110893358
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55590613
1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
CID 51887853
4-phenylmethoxy-N-[3-(trifluoromethyl)cyclohexyl]piperidine-1-carboxamide
CID 86927593
N-[3-oxo-3-[[3-(trifluoromethyl)cyclohexyl]amino]propyl]benzamide
CID 18147759
2-(2-benzylphenoxy)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 18147791
2-(4-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 47021134
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 32534298) is 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is O=C(NCc1ccccc1)N[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is NDKCIQMEVPXAKO-STQMWFEESA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H2,19,20,21)/t12-,13-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 300.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 32534298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).