2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine

C12H16ClF2N — CID 114934225

IUPAC2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine
SMILESCCCC(Cl)CNCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2N/c1-2-4-9(13)7-16-8-10-11(14)5-3-6-12(10)15/h3,5-6,9,16H,2,4,7-8H2,1H3
InChIKeyMAANWQNZZAKXQV-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.46
Rot. Bonds6

About 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine

2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine (PubChem CID 114934225) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine
PubChem CID114934225
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine
SMILESCCCC(Cl)CNCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2N/c1-2-4-9(13)7-16-8-10-11(14)5-3-6-12(10)15/h3,5-6,9,16H,2,4,7-8H2,1H3
InChIKeyMAANWQNZZAKXQV-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2,6-difluorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 61043808
N-[(2,6-difluorophenyl)methyl]-N'-(naphthalen-1-ylmethyl)-2-propylpropane-1,3-diamine
CID 130392767
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024044
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
N-(2-chloropentyl)-2-fluoro-6-hydroxybenzamide
CID 107016981
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
2-[(2,6-difluorophenyl)methyl]-N-ethylpentan-1-amine
CID 114933368
N-[(2,6-difluorophenyl)methyl]octan-4-amine
CID 106023231
N-[(2-fluoro-6-propylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114066197
N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981738
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine (CID 114934225) is 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine is CCCC(Cl)CNCc1c(F)cccc1F.
What is the InChIKey of 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine?
The InChIKey is MAANWQNZZAKXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-2-4-9(13)7-16-8-10-11(14)5-3-6-12(10)15/h3,5-6,9,16H,2,4,7-8H2,1H3.
What are the key properties of 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine?
2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 114934225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).