1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine

C12H17ClFN — CID 114349105

IUPAC1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCc1cc(F)ccc1CNC(C)(C)CCl
InChIInChI=1S/C12H17ClFN/c1-9-6-11(14)5-4-10(9)7-15-12(2,3)8-13/h4-6,15H,7-8H2,1-3H3
InChIKeyQBKWMGRENDHCRQ-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.24
Rot. Bonds4

About 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine

1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 114349105) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID114349105
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCc1cc(F)ccc1CNC(C)(C)CCl
InChIInChI=1S/C12H17ClFN/c1-9-6-11(14)5-4-10(9)7-15-12(2,3)8-13/h4-6,15H,7-8H2,1-3H3
InChIKeyQBKWMGRENDHCRQ-UHFFFAOYSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.24
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

4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 114349198
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
2-ethyl-2-[(4-fluoro-2-methylphenyl)methylamino]propane-1,3-diol
CID 107864906
(4-fluoro-2-methylphenyl)methylhydrazine
CID 62134816
N-[(4-chloro-2-methylphenyl)methyl]-2-methylbutan-2-amine
CID 104854099
N-[(4-fluoro-2-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 63448392
2-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpentanoic acid
CID 65055742
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349945
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349941
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 114349943

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine (CID 114349105) is 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine is Cc1cc(F)ccc1CNC(C)(C)CCl.
What is the InChIKey of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is QBKWMGRENDHCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-9-6-11(14)5-4-10(9)7-15-12(2,3)8-13/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine?
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 229.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).