3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine

C11H14ClF2N — CID 117339667

IUPAC3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
SMILESCc1cc(Cl)c(F)c(C(C)CCN)c1F
InChIInChI=1S/C11H14ClF2N/c1-6(3-4-15)9-10(13)7(2)5-8(12)11(9)14/h5-6H,3-4,15H2,1-2H3
InChIKeyIZIJJRKULUWQOK-UHFFFAOYSA-N
MW233.69 g/mol
LogP3.38
Rot. Bonds3

About 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine

3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine (PubChem CID 117339667) has the molecular formula C11H14ClF2N and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
PubChem CID117339667
Molecular FormulaC11H14ClF2N
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Name3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
SMILESCc1cc(Cl)c(F)c(C(C)CCN)c1F
InChIInChI=1S/C11H14ClF2N/c1-6(3-4-15)9-10(13)7(2)5-8(12)11(9)14/h5-6H,3-4,15H2,1-2H3
InChIKeyIZIJJRKULUWQOK-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 53.38
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

3-(4-aminobutan-2-yl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117372479
3-(5-chloro-2-fluoro-3-methylphenyl)butan-1-amine
CID 84784490
3-(6-chloro-2,3-difluorophenyl)butan-1-amine
CID 130512226
3-(2-chloro-6-fluoro-4-methoxyphenyl)butan-1-amine
CID 84795108
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782148
(1R)-3-amino-1-(3-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 90212502
2-(2,5-difluoro-3,6-dimethylphenyl)propan-1-amine
CID 117288685
3-(3-chloro-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84802310
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
1-(3-chloro-2-fluoro-5,6-dimethylphenyl)ethanol
CID 117291204
2-(1-aminopropan-2-yl)-4-chloro-3-fluoro-6-methoxyphenol
CID 117339631

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine?
The IUPAC name of 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine (CID 117339667) is 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine is Cc1cc(Cl)c(F)c(C(C)CCN)c1F.
What is the InChIKey of 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine?
The InChIKey is IZIJJRKULUWQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N/c1-6(3-4-15)9-10(13)7(2)5-8(12)11(9)14/h5-6H,3-4,15H2,1-2H3.
What are the key properties of 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine?
3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine has a molecular weight of 233.69 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117339667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).