2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine

C18H21ClFN — CID 103040980

IUPAC2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccccc1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-2-21-13-16(10-14-6-4-3-5-7-14)11-15-8-9-18(20)17(19)12-15/h3-9,12,16,21H,2,10-11,13H2,1H3
InChIKeyDPIGGZCZTIBFGU-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.49
Rot. Bonds7

About 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine

2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine (PubChem CID 103040980) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
PubChem CID103040980
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccccc1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-2-21-13-16(10-14-6-4-3-5-7-14)11-15-8-9-18(20)17(19)12-15/h3-9,12,16,21H,2,10-11,13H2,1H3
InChIKeyDPIGGZCZTIBFGU-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N,N-dimethylmethanamine
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(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N-methylmethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The IUPAC name of 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine (CID 103040980) is 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The canonical SMILES for 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine is CCNCC(Cc1ccccc1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
The InChIKey is DPIGGZCZTIBFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-2-21-13-16(10-14-6-4-3-5-7-14)11-15-8-9-18(20)17(19)12-15/h3-9,12,16,21H,2,10-11,13H2,1H3.
What are the key properties of 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine?
2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine is sourced from PubChem (CID 103040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).