3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine

C12H16ClF2NO — CID 106242412

IUPAC3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2NO/c1-17-8-9(13)5-6-16-7-10-11(14)3-2-4-12(10)15/h2-4,9,16H,5-8H2,1H3
InChIKeyKNJXYNJCKNJWST-UHFFFAOYSA-N
MW263.71 g/mol
LogP2.70
Rot. Bonds7

About 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine

3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 106242412) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
PubChem CID106242412
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2NO/c1-17-8-9(13)5-6-16-7-10-11(14)3-2-4-12(10)15/h2-4,9,16H,5-8H2,1H3
InChIKeyKNJXYNJCKNJWST-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxybutyl)-1,3-difluorobenzene
CID 114933132
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024044
3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
CID 106242289
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
2-chloro-N-[(2,6-difluorophenyl)methyl]pentan-1-amine
CID 114934225
N-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600224
(2S)-N-[(2,6-difluorophenyl)methyl]-1-methoxypropan-2-amine
CID 777013
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methoxybutan-1-amine
CID 106242697
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine (CID 106242412) is 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine is COCC(Cl)CCNCc1c(F)cccc1F.
What is the InChIKey of 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is KNJXYNJCKNJWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO/c1-17-8-9(13)5-6-16-7-10-11(14)3-2-4-12(10)15/h2-4,9,16H,5-8H2,1H3.
What are the key properties of 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine?
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 263.71 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 106242412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).