1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine

C12H17ClFN — CID 105022655

IUPAC1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-4-12(2,3)11(15)9-6-5-8(13)7-10(9)14/h5-7,11H,4,15H2,1-3H3
InChIKeyOUWPTHITGWKYKV-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.92
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine

1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine (PubChem CID 105022655) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
PubChem CID105022655
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-4-12(2,3)11(15)9-6-5-8(13)7-10(9)14/h5-7,11H,4,15H2,1-3H3
InChIKeyOUWPTHITGWKYKV-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
1-(5-chloro-2-fluorophenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934508
(1R)-1-(4-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103694258
1-(3-fluoro-4-pyridinyl)-2,2-dimethylbutan-1-amine
CID 105038344
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
[1-(4-chloro-2-fluorophenyl)-2-methoxy-2-methylbutyl]hydrazine
CID 105274485
(1R)-1-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130700654
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
1-(4-chloronaphthalen-1-yl)-2,2-dimethylbutan-1-amine
CID 79597516
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine (CID 105022655) is 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine is CCC(C)(C)C(N)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine?
The InChIKey is OUWPTHITGWKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-4-12(2,3)11(15)9-6-5-8(13)7-10(9)14/h5-7,11H,4,15H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine?
1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 105022655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).