1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea

C12H21F3N2O2 — CID 95980383

IUPAC1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H](CCO)C1CCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-16-11(19)17-10(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,17,19)/t10-/m0/s1
InChIKeyYFTKUWOOIWEEGQ-JTQLQIEISA-N
MW282.31 g/mol
LogP2.18
Rot. Bonds5

About 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea

1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95980383) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95980383
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N[C@@H](CCO)C1CCCCC1
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-16-11(19)17-10(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,17,19)/t10-/m0/s1
InChIKeyYFTKUWOOIWEEGQ-JTQLQIEISA-N
XLogP2.18
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea (CID 95980383) is 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N[C@@H](CCO)C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YFTKUWOOIWEEGQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)8-16-11(19)17-10(6-7-18)9-4-2-1-3-5-9/h9-10,18H,1-8H2,(H2,16,17,19)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 282.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-3-hydroxypropyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95980383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).