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

C12H16ClF2N — CID 114934231

IUPAC4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCC(C)(CCCl)NCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2N/c1-12(2,6-7-13)16-8-9-10(14)4-3-5-11(9)15/h3-5,16H,6-8H2,1-2H3
InChIKeyPDSKXKRAQKVXLR-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.46
Rot. Bonds5

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

4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine (PubChem CID 114934231) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine
PubChem CID114934231
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine
SMILESCC(C)(CCCl)NCc1c(F)cccc1F
InChIInChI=1S/C12H16ClF2N/c1-12(2,6-7-13)16-8-9-10(14)4-3-5-11(9)15/h3-5,16H,6-8H2,1-2H3
InChIKeyPDSKXKRAQKVXLR-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

3-[(2,6-difluorophenyl)methylamino]-3-methylbutanamide
CID 104580524
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 114349198
3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
CID 104580447
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
CID 43725907
N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine
CID 113405352
N-chloro-1-(2,6-difluorophenyl)methanamine
CID 126658076
N-(4-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016993
3-[(2,3-difluorophenyl)methylamino]-3-methylbutan-1-ol
CID 111469141
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206
1-[(2,6-difluorophenyl)methylamino]-2-methylpropan-2-ol
CID 63933107
2-[(2,6-difluorophenyl)methylamino]-2-(trifluoromethyl)propane-1,3-diol
CID 126831566
2-(2-chloroethyl)-3-fluorophenol
CID 154073963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine?
The IUPAC name of 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine (CID 114934231) is 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine?
The canonical SMILES for 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine is CC(C)(CCCl)NCc1c(F)cccc1F.
What is the InChIKey of 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine?
The InChIKey is PDSKXKRAQKVXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-12(2,6-7-13)16-8-9-10(14)4-3-5-11(9)15/h3-5,16H,6-8H2,1-2H3.
What are the key properties of 4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine?
4-chloro-N-[(2,6-difluorophenyl)methyl]-2-methylbutan-2-amine has a molecular weight of 247.72 g/mol, XLogP of 3.46, 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]-2-methylbutan-2-amine is sourced from PubChem (CID 114934231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).