1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

C19H19Cl2F3N2 — CID 67217815

IUPAC1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC2CNCC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2F3N2/c20-17-6-3-13(7-18(17)21)16-11-26-10-14(16)9-25-8-12-1-4-15(5-2-12)19(22,23)24/h1-7,14,16,25-26H,8-11H2
InChIKeyLFTBXRFOAGHBDV-UHFFFAOYSA-N
MW403.28 g/mol
LogP5.11
Rot. Bonds5

About 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine

1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 67217815) has the molecular formula C19H19Cl2F3N2 and a molecular weight of 403.28 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID67217815
Molecular FormulaC19H19Cl2F3N2
Molecular Weight403.28 g/mol
Exact Mass402.09
IUPAC Name1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
SMILESFC(F)(F)c1ccc(CNCC2CNCC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2F3N2/c20-17-6-3-13(7-18(17)21)16-11-26-10-14(16)9-25-8-12-1-4-15(5-2-12)19(22,23)24/h1-7,14,16,25-26H,8-11H2
InChIKeyLFTBXRFOAGHBDV-UHFFFAOYSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.28
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516005
N-(3,4-dichlorobenzyl)-N-[2-(4-fluorophenyl)ethyl]amine
CID 11958378
N,N'-bis[(3,4-dichlorophenyl)methyl]heptane-1,7-diamine;hydrochloride
CID 44532051
(2S)-4-(3,4-dichlorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 52516003
(1S,5R)-N-[bis(3,4-dichlorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 76320688
N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137649161
N-[[4-(4-chlorophenyl)phenyl]methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 21936230
N-(3,4-dichlorobenzyl)-2-(4-fluorophenyl)ethanamine
CID 1817993
1,4-Cyclohexanebis(methylamine), N,N'-bis(3,4-dichlorobenzyl)-, dihydrochloride
CID 102053
N,N'-bis[(3,4-dichlorophenyl)methyl]butane-1,4-diamine
CID 10111961
N-benzyl-2-(3,4-dichlorophenyl)cyclopentan-1-amine
CID 166350065
N(1),N(3)-Bis(3,4-dichlorobenzyl)-1,3-propanediamine
CID 250880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine (CID 67217815) is 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is FC(F)(F)c1ccc(CNCC2CNCC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is LFTBXRFOAGHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2/c20-17-6-3-13(7-18(17)21)16-11-26-10-14(16)9-25-8-12-1-4-15(5-2-12)19(22,23)24/h1-7,14,16,25-26H,8-11H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine?
1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 403.28 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 67217815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).