3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine

C12H17F2N — CID 117304320

IUPAC3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
SMILESCc1ccc(C(C)(F)F)c(CCCN)c1
InChIInChI=1S/C12H17F2N/c1-9-5-6-11(12(2,13)14)10(8-9)4-3-7-15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyPMEQYHPNCCMLIT-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.00
Rot. Bonds4

About 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine

3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine (PubChem CID 117304320) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
PubChem CID117304320
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine
SMILESCc1ccc(C(C)(F)F)c(CCCN)c1
InChIInChI=1S/C12H17F2N/c1-9-5-6-11(12(2,13)14)10(8-9)4-3-7-15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyPMEQYHPNCCMLIT-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine?
The IUPAC name of 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine (CID 117304320) is 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine.
What is the SMILES notation for 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine?
The canonical SMILES for 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine is Cc1ccc(C(C)(F)F)c(CCCN)c1.
What is the InChIKey of 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine?
The InChIKey is PMEQYHPNCCMLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-9-5-6-11(12(2,13)14)10(8-9)4-3-7-15/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine?
3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethyl)-5-methylphenyl]propan-1-amine is sourced from PubChem (CID 117304320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).