2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride

C22H27ClF4N2O — CID 69188587

IUPAC2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1.Cl
InChIInChI=1S/C22H26F4N2O.ClH/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26;/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3;1H
InChIKeyIMBVDDFKLCBSQU-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.64
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride

2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride (PubChem CID 69188587) has the molecular formula C22H27ClF4N2O and a molecular weight of 446.92 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
PubChem CID69188587
Molecular FormulaC22H27ClF4N2O
Molecular Weight446.92 g/mol
Exact Mass446.17
IUPAC Name2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1.Cl
InChIInChI=1S/C22H26F4N2O.ClH/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26;/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3;1H
InChIKeyIMBVDDFKLCBSQU-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

cis-(3S,4R)-3-[[3-(4-fluorophenyl)propyl-propylamino]methyl]-4-(methylamino)cyclohexan-1-one
CID 58997690
cis-(3S,4R)-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(methylamino)cyclohexan-1-one
CID 59691739
1-Fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 69165668
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
(1-Fluoro-4-phenylcyclohexa-2,4-dien-1-yl)-piperidin-4-ylmethanone
CID 142647632
butane;3,4-dimethylcyclobut-3-ene-1,2-dione;4-methyl-1-(4-phenylcyclohexyl)piperidine;2,2,2-trifluoro-N-methylethanamine;(3Z,5Z)-2,3,5-trimethylhepta-1,3,5-triene
CID 143279977
1-[[1,1-Diphenyl-3-[[1-(trifluoromethyl)cyclopropyl]amino]propan-2-yl]amino]butan-2-one
CID 145301929
(3S)-5,5,5-trifluoro-3-[[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pentan-2-one;hydrochloride
CID 169425530
2,2,3,3-tetrafluoro-N,N'-bis(4-phenylbutan-2-yl)butanediamide
CID 4292225
2,2,2-Trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 69188588
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine
CID 87727903
2,2,2-Trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 87862500

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride (CID 69188587) is 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C(=O)C(F)(F)F)CC1.Cl.
What is the InChIKey of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride?
The InChIKey is IMBVDDFKLCBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O.ClH/c1-27-18-7-9-19(10-8-18)28-14-17-13-16(15-5-3-2-4-6-15)11-12-21(17,23)20(29)22(24,25)26;/h2-6,11-13,17-19,27-28H,7-10,14H2,1H3;1H.
What are the key properties of 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride?
2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride has a molecular weight of 446.92 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 69188587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).