2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine

C12H17F2N — CID 116991893

IUPAC2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine
SMILESCCC(F)(F)c1ccc(CCNC)cc1
InChIInChI=1S/C12H17F2N/c1-3-12(13,14)11-6-4-10(5-7-11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyZZFIJIKTUSUHAK-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine

2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine (PubChem CID 116991893) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine
PubChem CID116991893
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine
SMILESCCC(F)(F)c1ccc(CCNC)cc1
InChIInChI=1S/C12H17F2N/c1-3-12(13,14)11-6-4-10(5-7-11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyZZFIJIKTUSUHAK-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine (CID 116991893) is 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine is CCC(F)(F)c1ccc(CCNC)cc1.
What is the InChIKey of 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine?
The InChIKey is ZZFIJIKTUSUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-3-12(13,14)11-6-4-10(5-7-11)8-9-15-2/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine?
2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine has a molecular weight of 213.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoropropyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 116991893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).