2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine

C13H19F2N — CID 116992645

IUPAC2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
SMILESCC(CN)c1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C13H19F2N/c1-9(2)13(14,15)12-6-4-5-11(7-12)10(3)8-16/h4-7,9-10H,8,16H2,1-3H3
InChIKeyKJAYUECTEKYXNN-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine

2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine (PubChem CID 116992645) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
PubChem CID116992645
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine
SMILESCC(CN)c1cccc(C(F)(F)C(C)C)c1
InChIInChI=1S/C13H19F2N/c1-9(2)13(14,15)12-6-4-5-11(7-12)10(3)8-16/h4-7,9-10H,8,16H2,1-3H3
InChIKeyKJAYUECTEKYXNN-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(2-fluoropropan-2-yl)phenyl]propan-1-amine
CID 84666450
2-amino-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992716
chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
CID 164589400
2-amino-2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992715
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
CID 116992734
2-[3-(fluoromethyl)phenyl]propan-1-amine
CID 84652810
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
[1-[3-(1,1-difluoro-2-methylpropyl)phenyl]cyclopropyl]methanamine
CID 116992722
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
3-(1-aminopropan-2-yl)-N,N-diethylaniline
CID 117295299
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine?
The IUPAC name of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine (CID 116992645) is 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine is CC(CN)c1cccc(C(F)(F)C(C)C)c1.
What is the InChIKey of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine?
The InChIKey is KJAYUECTEKYXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-9(2)13(14,15)12-6-4-5-11(7-12)10(3)8-16/h4-7,9-10H,8,16H2,1-3H3.
What are the key properties of 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine?
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoro-2-methylpropyl)phenyl]propan-1-amine is sourced from PubChem (CID 116992645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).