3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine

C12H17ClFN — CID 81015779

IUPAC3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCNCC(C)C(C)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-8(7-15-3)9(2)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBIXATKFGDGHSQK-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.44
Rot. Bonds4

About 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine

3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine (PubChem CID 81015779) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
PubChem CID81015779
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
SMILESCNCC(C)C(C)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFN/c1-8(7-15-3)9(2)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBIXATKFGDGHSQK-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 81016538
(1R)-1-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 55276652
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
3-(5-chloro-1-benzofuran-2-yl)-N,2-dimethylbutan-1-amine
CID 114735605
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-1-ol
CID 167001188
2-(4-chloro-2-fluorophenyl)pentan-3-one;N-methylethanamine
CID 143606922
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63082631
1-(4-chloro-2-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 103759854
4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 103050463
1-[5-chloro-2-(difluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84699078
1-(4-chloro-2-fluorophenyl)-3-methylbutan-1-ol
CID 63082094
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine (CID 81015779) is 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine is CNCC(C)C(C)c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
The InChIKey is BIXATKFGDGHSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(7-15-3)9(2)11-5-4-10(13)6-12(11)14/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine?
3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 81015779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).