1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine

C12H16BrClFN — CID 102859932

IUPAC1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cccc(Cl)c1F)C(C)(C)CBr
InChIInChI=1S/C12H16BrClFN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyDTIDQBAWBOVTAP-UHFFFAOYSA-N
MW308.62 g/mol
LogP4.08
Rot. Bonds4

About 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine

1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine (PubChem CID 102859932) has the molecular formula C12H16BrClFN and a molecular weight of 308.62 g/mol. Its IUPAC name is 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
PubChem CID102859932
Molecular FormulaC12H16BrClFN
Molecular Weight308.62 g/mol
Exact Mass307.01
IUPAC Name1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
SMILESCN(Cc1cccc(Cl)c1F)C(C)(C)CBr
InChIInChI=1S/C12H16BrClFN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3
InChIKeyDTIDQBAWBOVTAP-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 102859934
2-N-[(2-chlorophenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 28759320
2-[(3-chloro-2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 102848138
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
CID 114489081
2-[(3-chloro-2-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 102848141
N'-[(3-chloro-2-fluorophenyl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 169245512
1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
2-(2-bromophenyl)-1-(3-chloro-2-fluorophenyl)propan-2-ol
CID 102856814

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The IUPAC name of 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine (CID 102859932) is 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine.
What is the SMILES notation for 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The canonical SMILES for 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine is CN(Cc1cccc(Cl)c1F)C(C)(C)CBr.
What is the InChIKey of 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
The InChIKey is DTIDQBAWBOVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFN/c1-12(2,8-13)16(3)7-9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine?
1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine has a molecular weight of 308.62 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine is sourced from PubChem (CID 102859932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).