4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine

C11H14ClF2N — CID 114934206

IUPAC4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1c(F)cccc1F
InChIInChI=1S/C11H14ClF2N/c1-8(5-6-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyMXLQVXJGCRIWJC-UHFFFAOYSA-N
MW233.69 g/mol
LogP3.07
Rot. Bonds5

About 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine

4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine (PubChem CID 114934206) has the molecular formula C11H14ClF2N and a molecular weight of 233.69 g/mol. Its IUPAC name is 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
PubChem CID114934206
Molecular FormulaC11H14ClF2N
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
SMILESCC(CCCl)NCc1c(F)cccc1F
InChIInChI=1S/C11H14ClF2N/c1-8(5-6-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3
InChIKeyMXLQVXJGCRIWJC-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 53.07
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

N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 43177297
N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-2-amine
CID 64602570
(2R)-2-N-[(2,6-difluorophenyl)methyl]propane-1,2-diamine
CID 104868138
(2S)-N-[(2,6-difluorophenyl)methyl]-1-methoxypropan-2-amine
CID 777013
N-[(2,6-difluorophenyl)methyl]-1-phenylpropan-2-amine
CID 63010379
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
N-[(2,6-difluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60659047
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]butan-2-amine
CID 914011
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine (CID 114934206) is 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine is CC(CCCl)NCc1c(F)cccc1F.
What is the InChIKey of 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine?
The InChIKey is MXLQVXJGCRIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N/c1-8(5-6-12)15-7-9-10(13)3-2-4-11(9)14/h2-4,8,15H,5-7H2,1H3.
What are the key properties of 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine?
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine has a molecular weight of 233.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine is sourced from PubChem (CID 114934206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).