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

C23H28Cl3F3N2 — CID 22622311

IUPAC2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride
SMILESCNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H27Cl2F3N2.ClH/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;1H
InChIKeyAXKUPEMVOOEVOS-UHFFFAOYSA-N
MW495.84 g/mol
LogP7.01
Rot. Bonds7

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

2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride (PubChem CID 22622311) has the molecular formula C23H28Cl3F3N2 and a molecular weight of 495.84 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride
PubChem CID22622311
Molecular FormulaC23H28Cl3F3N2
Molecular Weight495.84 g/mol
Exact Mass494.13
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride
SMILESCNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H27Cl2F3N2.ClH/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;1H
InChIKeyAXKUPEMVOOEVOS-UHFFFAOYSA-N
XLogP7.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.84
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride (CID 22622311) is 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride is CNCC(CCN1CCC(c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride?
The InChIKey is AXKUPEMVOOEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F3N2.ClH/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;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride?
2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride has a molecular weight of 495.84 g/mol, XLogP of 7.01, 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;hydrochloride is sourced from PubChem (CID 22622311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).