3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine

C14H21F2N — CID 116992241

IUPAC3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine
SMILESCC(C)CC(F)(F)c1ccc(CCCN)cc1
InChIInChI=1S/C14H21F2N/c1-11(2)10-14(15,16)13-7-5-12(6-8-13)4-3-9-17/h5-8,11H,3-4,9-10,17H2,1-2H3
InChIKeyNZSVMXMTSPNBCF-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.72
Rot. Bonds6

About 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine

3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine (PubChem CID 116992241) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine
PubChem CID116992241
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine
SMILESCC(C)CC(F)(F)c1ccc(CCCN)cc1
InChIInChI=1S/C14H21F2N/c1-11(2)10-14(15,16)13-7-5-12(6-8-13)4-3-9-17/h5-8,11H,3-4,9-10,17H2,1-2H3
InChIKeyNZSVMXMTSPNBCF-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine (CID 116992241) is 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine is CC(C)CC(F)(F)c1ccc(CCCN)cc1.
What is the InChIKey of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine?
The InChIKey is NZSVMXMTSPNBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N/c1-11(2)10-14(15,16)13-7-5-12(6-8-13)4-3-9-17/h5-8,11H,3-4,9-10,17H2,1-2H3.
What are the key properties of 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine?
3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine has a molecular weight of 241.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoro-3-methylbutyl)phenyl]propan-1-amine is sourced from PubChem (CID 116992241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).