4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine

C12H16F3N — CID 117334201

IUPAC4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
SMILESCC(F)c1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C12H16F3N/c1-8(13)10-6-9(4-2-3-5-16)12(15)11(14)7-10/h6-8H,2-5,16H2,1H3
InChIKeyXKPXAXPWEMIJIC-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.28
Rot. Bonds5

About 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine

4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine (PubChem CID 117334201) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
PubChem CID117334201
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
SMILESCC(F)c1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C12H16F3N/c1-8(13)10-6-9(4-2-3-5-16)12(15)11(14)7-10/h6-8H,2-5,16H2,1H3
InChIKeyXKPXAXPWEMIJIC-UHFFFAOYSA-N
XLogP3.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.28
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

4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646
4-(2,3,4,5-tetrafluorophenyl)butan-1-amine
CID 87970445
1-[2,3-difluoro-5-(1-fluoroethyl)phenyl]propan-2-one
CID 84681626
4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
CID 117365180
4-(2,4-difluoro-5-propan-2-ylphenyl)butan-1-amine
CID 117327284
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
(2S)-5-(2,3-difluoro-5-methylphenyl)pentan-2-amine
CID 90212679
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869
4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
CID 117437788
3-[4-(1-fluoroethyl)phenyl]propan-1-amine
CID 84658143
3-(3-chloro-2,4,5-trifluorophenyl)propan-1-amine
CID 115113368

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine (CID 117334201) is 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine is CC(F)c1cc(F)c(F)c(CCCCN)c1.
What is the InChIKey of 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine?
The InChIKey is XKPXAXPWEMIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-8(13)10-6-9(4-2-3-5-16)12(15)11(14)7-10/h6-8H,2-5,16H2,1H3.
What are the key properties of 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine?
4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117334201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).