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

C18H18Cl2F3N — CID 52516003

IUPAC(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESC[C@@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18Cl2F3N/c1-12(2-3-13-6-9-16(19)17(20)10-13)24-11-14-4-7-15(8-5-14)18(21,22)23/h4-10,12,24H,2-3,11H2,1H3/t12-/m0/s1
InChIKeyGGJQHRVUXPWESE-LBPRGKRZSA-N
MW376.25 g/mol
LogP6.12
Rot. Bonds6

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

(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 52516003) has the molecular formula C18H18Cl2F3N and a molecular weight of 376.25 g/mol. Its IUPAC name is (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID52516003
Molecular FormulaC18H18Cl2F3N
Molecular Weight376.25 g/mol
Exact Mass375.08
IUPAC Name(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESC[C@@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18Cl2F3N/c1-12(2-3-13-6-9-16(19)17(20)10-13)24-11-14-4-7-15(8-5-14)18(21,22)23/h4-10,12,24H,2-3,11H2,1H3/t12-/m0/s1
InChIKeyGGJQHRVUXPWESE-LBPRGKRZSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2-chlorobenzyl)-1-phenylpropan-2-amine hydrochloride
CID 160796
N-((3,4-dichlorophenyl)methyl)cyclopropanamine
CID 4719898
[2-(3,4-Dichloro-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061899
(2R)-4-(4-chlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52514484
(2R)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516005
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-piperazin-1-ylpropan-1-amine
CID 54767239
1-[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]-N-methylmethanamine
CID 69328934
Clobenzorex hydrochloride
CID 71314913
[(3,4-Dichlorophenyl)methyl][3-(dimethylamino)propyl]amine
CID 4719657
[(3,4-Dichlorophenyl)methyl](ethyl)amine hydrochloride
CID 17293895
N-(3,4-dichlorobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
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N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
CID 44532051

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 52516003) is (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is C[C@@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is GGJQHRVUXPWESE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18Cl2F3N/c1-12(2-3-13-6-9-16(19)17(20)10-13)24-11-14-4-7-15(8-5-14)18(21,22)23/h4-10,12,24H,2-3,11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 376.25 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 52516003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).