4-(3,5-difluoro-2-methylphenyl)butan-1-amine

C11H15F2N — CID 117288653

IUPAC4-(3,5-difluoro-2-methylphenyl)butan-1-amine
SMILESCc1c(F)cc(F)cc1CCCCN
InChIInChI=1S/C11H15F2N/c1-8-9(4-2-3-5-14)6-10(12)7-11(8)13/h6-7H,2-5,14H2,1H3
InChIKeyWHCCWSYPJBHENR-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.55
Rot. Bonds4

About 4-(3,5-difluoro-2-methylphenyl)butan-1-amine

4-(3,5-difluoro-2-methylphenyl)butan-1-amine (PubChem CID 117288653) has the molecular formula C11H15F2N and a molecular weight of 199.24 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3,5-difluoro-2-methylphenyl)butan-1-amine
PubChem CID117288653
Molecular FormulaC11H15F2N
Molecular Weight199.24 g/mol
Exact Mass199.12
IUPAC Name4-(3,5-difluoro-2-methylphenyl)butan-1-amine
SMILESCc1c(F)cc(F)cc1CCCCN
InChIInChI=1S/C11H15F2N/c1-8-9(4-2-3-5-14)6-10(12)7-11(8)13/h6-7H,2-5,14H2,1H3
InChIKeyWHCCWSYPJBHENR-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3,5-difluoro-2-methylphenyl)butan-1-amine (CID 117288653) is 4-(3,5-difluoro-2-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3,5-difluoro-2-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3,5-difluoro-2-methylphenyl)butan-1-amine is Cc1c(F)cc(F)cc1CCCCN.
What is the InChIKey of 4-(3,5-difluoro-2-methylphenyl)butan-1-amine?
The InChIKey is WHCCWSYPJBHENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N/c1-8-9(4-2-3-5-14)6-10(12)7-11(8)13/h6-7H,2-5,14H2,1H3.
What are the key properties of 4-(3,5-difluoro-2-methylphenyl)butan-1-amine?
4-(3,5-difluoro-2-methylphenyl)butan-1-amine has a molecular weight of 199.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-methylphenyl)butan-1-amine is sourced from PubChem (CID 117288653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).