1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene

C21H20F6O — CID 10318912

IUPAC1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(CO[C@H]2CCCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-28-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-3,6-7,10-12,18-19H,4-5,8-9,13H2/t18-,19-/m0/s1
InChIKeyXICQUSHDCDGLOA-OALUTQOASA-N
MW402.38 g/mol
LogP6.97
Rot. Bonds4

About 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene

1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 10318912) has the molecular formula C21H20F6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID10318912
Molecular FormulaC21H20F6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(CO[C@H]2CCCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-28-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-3,6-7,10-12,18-19H,4-5,8-9,13H2/t18-,19-/m0/s1
InChIKeyXICQUSHDCDGLOA-OALUTQOASA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.38
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene 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-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene (CID 10318912) is 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene is FC(F)(F)c1cc(CO[C@H]2CCCC[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is XICQUSHDCDGLOA-OALUTQOASA-N. The full InChI is InChI=1S/C21H20F6O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-28-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-3,6-7,10-12,18-19H,4-5,8-9,13H2/t18-,19-/m0/s1.
What are the key properties of 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene?
1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 402.38 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S)-2-phenylcyclohexyl]oxymethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 10318912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).