1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine

C13H19F2N — CID 116992124

IUPAC1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine
SMILESCCCC(F)(F)c1ccc(CC(C)N)cc1
InChIInChI=1S/C13H19F2N/c1-3-8-13(14,15)12-6-4-11(5-7-12)9-10(2)16/h4-7,10H,3,8-9,16H2,1-2H3
InChIKeyZMHFNVDOOZGHKA-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.47
Rot. Bonds5

About 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine

1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine (PubChem CID 116992124) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine
PubChem CID116992124
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine
SMILESCCCC(F)(F)c1ccc(CC(C)N)cc1
InChIInChI=1S/C13H19F2N/c1-3-8-13(14,15)12-6-4-11(5-7-12)9-10(2)16/h4-7,10H,3,8-9,16H2,1-2H3
InChIKeyZMHFNVDOOZGHKA-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(2-iodopropan-2-yl)phenyl]propan-2-amine
CID 67657815
4-[4-(1,1-difluorobutyl)phenyl]aniline
CID 116992150
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
2-[4-(1,1-difluorobutyl)phenyl]propanoic acid
CID 116992162
1-(4-trimethylsilylphenyl)propan-2-amine
CID 130016681
[4-(1,1-difluoropropyl)phenyl]methanamine
CID 67499237
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-amine
CID 170890919
1-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 60907315
1-(4-chlorophenyl)propan-2-amine
CID 3127
3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
CID 116992163
1-[4-(1,3-difluoropropan-2-yl)phenyl]propan-2-amine
CID 83886053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine (CID 116992124) is 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine is CCCC(F)(F)c1ccc(CC(C)N)cc1.
What is the InChIKey of 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine?
The InChIKey is ZMHFNVDOOZGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-3-8-13(14,15)12-6-4-11(5-7-12)9-10(2)16/h4-7,10H,3,8-9,16H2,1-2H3.
What are the key properties of 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine?
1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine has a molecular weight of 227.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluorobutyl)phenyl]propan-2-amine is sourced from PubChem (CID 116992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).