1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine

C13H19ClFN — CID 103040033

IUPAC1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
SMILESCC(C)(C)CC(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-13(2,3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyJYUVKVDWILOSJX-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.79
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine (PubChem CID 103040033) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
PubChem CID103040033
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
SMILESCC(C)(C)CC(N)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-13(2,3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyJYUVKVDWILOSJX-UHFFFAOYSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chloro-4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 103042919
1-(3-chloro-4-fluorophenyl)pentan-2-amine
CID 103039784
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 61079242
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)propan-2-amine
CID 103039883
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63889804
1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-fluorophenyl)ethanamine
CID 175532246
1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 113338450
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
2-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 103039768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine (CID 103040033) is 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine is CC(C)(C)CC(N)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine?
The InChIKey is JYUVKVDWILOSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-13(2,3)8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine?
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine has a molecular weight of 243.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 103040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).