1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine

C12H16ClF2N — CID 103852510

IUPAC1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H16ClF2N/c1-12(2,3)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5,11H,6,16H2,1-3H3
InChIKeyPQOCHCXUDDJJHX-UHFFFAOYSA-N
MW247.72 g/mol
LogP4.05
Rot. Bonds2

About 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine

1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine (PubChem CID 103852510) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
PubChem CID103852510
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CC(N)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H16ClF2N/c1-12(2,3)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5,11H,6,16H2,1-3H3
InChIKeyPQOCHCXUDDJJHX-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
CID 107476711
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
CID 107477589
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-(2-chloro-4,5-difluorophenyl)-2-(4-fluorophenyl)ethanamine
CID 107476079
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 107476446
1-(2-chloro-5-fluorophenyl)-3,5,5-trimethylhexan-1-amine
CID 105397495
1-(2-chloro-4,5-difluorophenyl)-2-(3-methylphenyl)ethanamine
CID 107475984
1-(2-chloro-4,5-difluorophenyl)-2-cycloheptylethanamine
CID 107476113
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43561213
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine (CID 103852510) is 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine is CC(C)(C)CC(N)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is PQOCHCXUDDJJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-12(2,3)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5,11H,6,16H2,1-3H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine?
1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 103852510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).