2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine

C23H27Cl2F3N2 — CID 18715655

IUPAC2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine
SMILESCNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F3N2/c1-29-15-18(17-6-7-21(24)22(25)14-17)10-13-30-11-8-16(9-12-30)19-4-2-3-5-20(19)23(26,27)28/h2-7,14,16,18,29H,8-13,15H2,1H3
InChIKeyKNHDTLQOETVWAQ-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.58
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine

2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine (PubChem CID 18715655) has the molecular formula C23H27Cl2F3N2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine
PubChem CID18715655
Molecular FormulaC23H27Cl2F3N2
Molecular Weight459.38 g/mol
Exact Mass458.15
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine
SMILESCNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2F3N2/c1-29-15-18(17-6-7-21(24)22(25)14-17)10-13-30-11-8-16(9-12-30)19-4-2-3-5-20(19)23(26,27)28/h2-7,14,16,18,29H,8-13,15H2,1H3
InChIKeyKNHDTLQOETVWAQ-UHFFFAOYSA-N
XLogP6.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine with MolForge

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Related Compounds

(RS/SR)-2-[1-(3,4-dichlorophenyl)butyl]piperidine
CID 16102764
1-(2-(3,4-Dichlorophenyl)ethyl)piperazine
CID 44314387
(RR/SS)-2-[1-(3,4-dichlorophenyl)-3-methylbutyl]-piperidine
CID 16102766
[2-(3,4-Dichloro-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061899
N-(3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl)-1-methylpiperidin-4-amine
CID 17584926
1-[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N,N-dimethylmethanamine
CID 45380180
(2R,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 50993865
1-[(2S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53316823
1-[(2S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53319480
1-[(2R,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53319481
1-[(2R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-methylmethanamine
CID 53320328
trans-(2S,4R)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 53320778

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine (CID 18715655) is 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine is CNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine?
The InChIKey is KNHDTLQOETVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F3N2/c1-29-15-18(17-6-7-21(24)22(25)14-17)10-13-30-11-8-16(9-12-30)19-4-2-3-5-20(19)23(26,27)28/h2-7,14,16,18,29H,8-13,15H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine?
2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine has a molecular weight of 459.38 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 18715655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).