1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine

C21H27ClFN — CID 173233003

IUPAC1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCCN(CC)C(Cc1cccc(Cl)c1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27ClFN/c1-5-24(6-2)21(16(3)4,18-10-12-20(23)13-11-18)15-17-8-7-9-19(22)14-17/h7-14,16H,5-6,15H2,1-4H3
InChIKeyFGKSMPLILHDKOD-UHFFFAOYSA-N
MW347.91 g/mol
LogP5.91
Rot. Bonds7

About 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine

1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 173233003) has the molecular formula C21H27ClFN and a molecular weight of 347.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine
PubChem CID173233003
Molecular FormulaC21H27ClFN
Molecular Weight347.91 g/mol
Exact Mass347.18
IUPAC Name1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCCN(CC)C(Cc1cccc(Cl)c1)(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27ClFN/c1-5-24(6-2)21(16(3)4,18-10-12-20(23)13-11-18)15-17-8-7-9-19(22)14-17/h7-14,16H,5-6,15H2,1-4H3
InChIKeyFGKSMPLILHDKOD-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 10193971
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249
(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53317168
1-(4-Chlorobenzyl)-4-phenylpiperidine
CID 3780175
4-Benzyl-1-(3-chlorobenzyl)piperidine
CID 785748
4-Benzyl-1-(2-chlorobenzyl)piperidine
CID 1377195
1-(2-Chloro-5H-dibenzo[a,d]cyclohepten-10-yl)-4-methyl-piperidine
CID 13014683
4-[6-Chloro-3-(4-fluoro-phenyl)-3H-inden-1-yl]-1-methyl-1,2,3,6-tetrahydro-pyridine
CID 15648962
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337212
(R)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337229
(+/-)-(2-(1-(3,4-dichlorophenyl)ethyl)phenyl)-N,N-dimethylmethanamine
CID 44568689

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine (CID 173233003) is 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine is CCN(CC)C(Cc1cccc(Cl)c1)(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is FGKSMPLILHDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN/c1-5-24(6-2)21(16(3)4,18-10-12-20(23)13-11-18)15-17-8-7-9-19(22)14-17/h7-14,16H,5-6,15H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine?
1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine has a molecular weight of 347.91 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 173233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).