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

C13H18F3N — CID 117365180

IUPAC4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
SMILESCC(C)(F)c1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C13H18F3N/c1-13(2,16)10-7-9(5-3-4-6-17)12(15)11(14)8-10/h7-8H,3-6,17H2,1-2H3
InChIKeyZYSMAHRYWJFNRB-UHFFFAOYSA-N
MW245.29 g/mol
LogP3.45
Rot. Bonds5

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

4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine (PubChem CID 117365180) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
PubChem CID117365180
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
SMILESCC(C)(F)c1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C13H18F3N/c1-13(2,16)10-7-9(5-3-4-6-17)12(15)11(14)8-10/h7-8H,3-6,17H2,1-2H3
InChIKeyZYSMAHRYWJFNRB-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.45
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

[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanamine
CID 84671367
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646
4-(2,3,4,5-tetrafluorophenyl)butan-1-amine
CID 87970445
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
N-[[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methyl]hydroxylamine
CID 117311837
[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]methanesulfonyl chloride
CID 117462268
4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
CID 117334201
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]propan-2-amine
CID 117334212
4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
CID 88873490
4-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-1-amine
CID 117471026
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine (CID 117365180) is 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine is CC(C)(F)c1cc(F)c(F)c(CCCCN)c1.
What is the InChIKey of 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine?
The InChIKey is ZYSMAHRYWJFNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N/c1-13(2,16)10-7-9(5-3-4-6-17)12(15)11(14)8-10/h7-8H,3-6,17H2,1-2H3.
What are the key properties of 4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine?
4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.45, 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-(2-fluoropropan-2-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117365180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).