N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine

C25H27F6N — CID 142096826

IUPACN-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine
SMILESC=C(NC1(c2ccccc2)CCC(C)CC1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N/c1-16-9-11-23(12-10-16,20-7-5-4-6-8-20)32-18(3)17(2)19-13-21(24(26,27)28)15-22(14-19)25(29,30)31/h4-8,13-17,32H,3,9-12H2,1-2H3
InChIKeyIJHBDQSIJMQOER-UHFFFAOYSA-N
MW455.49 g/mol
LogP8.04
Rot. Bonds5

About N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine

N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine (PubChem CID 142096826) has the molecular formula C25H27F6N and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine
PubChem CID142096826
Molecular FormulaC25H27F6N
Molecular Weight455.49 g/mol
Exact Mass455.20
IUPAC NameN-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine
SMILESC=C(NC1(c2ccccc2)CCC(C)CC1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N/c1-16-9-11-23(12-10-16,20-7-5-4-6-8-20)32-18(3)17(2)19-13-21(24(26,27)28)15-22(14-19)25(29,30)31/h4-8,13-17,32H,3,9-12H2,1-2H3
InChIKeyIJHBDQSIJMQOER-UHFFFAOYSA-N
XLogP8.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(hydroxymethyl)-1-phenylcyclohexyl]propanamide
CID 87889310
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
CID 87889049
N-(4-azido-1-phenylcyclohexyl)-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 91405620
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(4-oxopiperidin-1-yl)methyl]-1-phenylcyclohexyl]propanamide
CID 87889350
(2S)-N-[4-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-1-phenylcyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87889011
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 10145348
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(3-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
CID 73014059
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]-3-hydroxypropanamide
CID 87889157
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
(2S)-N-[1-[4-(4-benzylpiperazin-1-yl)phenyl]cyclohexyl]-2-[3,5-bis(trifluoromethyl)phenyl]propanamide
CID 87939967
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-4-methylcyclohexan-1-ol
CID 103452414
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N-[1-phenyl-4-[4-(2H-pyran-5-yl)piperazin-1-yl]cyclohexyl]acetamide;hydrochloride
CID 21050488

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine?
The IUPAC name of N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine (CID 142096826) is N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine.
What is the SMILES notation for N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine?
The canonical SMILES for N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine is C=C(NC1(c2ccccc2)CCC(C)CC1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine?
The InChIKey is IJHBDQSIJMQOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N/c1-16-9-11-23(12-10-16,20-7-5-4-6-8-20)32-18(3)17(2)19-13-21(24(26,27)28)15-22(14-19)25(29,30)31/h4-8,13-17,32H,3,9-12H2,1-2H3.
What are the key properties of N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine?
N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine has a molecular weight of 455.49 g/mol, XLogP of 8.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis(trifluoromethyl)phenyl]but-1-en-2-yl]-4-methyl-1-phenylcyclohexan-1-amine is sourced from PubChem (CID 142096826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).