1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine

C17H18ClF2N — CID 43674019

IUPAC1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1c(F)cccc1F)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-3-16(12-6-4-7-13(18)10-12)21-11(2)17-14(19)8-5-9-15(17)20/h4-11,16,21H,3H2,1-2H3
InChIKeyYAKQNVGYEJWHSK-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.42
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine

1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine (PubChem CID 43674019) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
PubChem CID43674019
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
SMILESCCC(NC(C)c1c(F)cccc1F)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-3-16(12-6-4-7-13(18)10-12)21-11(2)17-14(19)8-5-9-15(17)20/h4-11,16,21H,3H2,1-2H3
InChIKeyYAKQNVGYEJWHSK-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
1-(3-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353113
1-(3-chlorophenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365780
1-(4-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43097661
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(3-chlorophenyl)propan-1-amine
CID 82964592
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125
1-(3-chlorophenyl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43674027
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
N-[1-(3-chlorophenyl)propyl]-2,3-difluoroaniline
CID 63452522
1-(3-chlorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 79139531
N-[1-(3-chlorophenyl)propyl]-2-methylpentan-3-amine
CID 43779182
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(3-chlorophenyl)propan-1-amine
CID 81383700

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine (CID 43674019) is 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine is CCC(NC(C)c1c(F)cccc1F)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is YAKQNVGYEJWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-3-16(12-6-4-7-13(18)10-12)21-11(2)17-14(19)8-5-9-15(17)20/h4-11,16,21H,3H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine?
1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 309.79 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 43674019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).