4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

C16H25ClFN — CID 103042327

IUPAC4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-12(2)11-19-8-7-16(3,4)10-13-5-6-15(18)14(17)9-13/h5-6,9,12,19H,7-8,10-11H2,1-4H3
InChIKeyYUARXBATCFIGHG-UHFFFAOYSA-N
MW285.83 g/mol
LogP4.68
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 103042327) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID103042327
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H25ClFN/c1-12(2)11-19-8-7-16(3,4)10-13-5-6-15(18)14(17)9-13/h5-6,9,12,19H,7-8,10-11H2,1-4H3
InChIKeyYUARXBATCFIGHG-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-(3-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 103042326
4-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034537
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 103041075
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
5-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 65305104
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
4-(5-chlorothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034530
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81035051

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (CID 103042327) is 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is YUARXBATCFIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-12(2)11-19-8-7-16(3,4)10-13-5-6-15(18)14(17)9-13/h5-6,9,12,19H,7-8,10-11H2,1-4H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 103042327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).