2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine

C21H21F6NO — CID 22360926

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine
SMILESNC1(c2ccccc2)CCCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-29-18-8-4-5-9-19(18,28)15-6-2-1-3-7-15/h1-3,6-7,10-12,18H,4-5,8-9,13,28H2
InChIKeyTWCMNGWGSFJDHQ-UHFFFAOYSA-N
MW417.39 g/mol
LogP6.04
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine (PubChem CID 22360926) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine
PubChem CID22360926
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine
SMILESNC1(c2ccccc2)CCCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-29-18-8-4-5-9-19(18,28)15-6-2-1-3-7-15/h1-3,6-7,10-12,18H,4-5,8-9,13,28H2
InChIKeyTWCMNGWGSFJDHQ-UHFFFAOYSA-N
XLogP6.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine (CID 22360926) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine is NC1(c2ccccc2)CCCCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine?
The InChIKey is TWCMNGWGSFJDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-29-18-8-4-5-9-19(18,28)15-6-2-1-3-7-15/h1-3,6-7,10-12,18H,4-5,8-9,13,28H2.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine?
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine has a molecular weight of 417.39 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylcyclohexan-1-amine is sourced from PubChem (CID 22360926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).