3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine

C12H16ClF2N — CID 117372520

IUPAC3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine
SMILESCC(CCN)c1ccc(C(C)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF2N/c1-8(5-6-16)10-4-3-9(7-11(10)13)12(2,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyBMYBCVOGARVMRU-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.90
Rot. Bonds4

About 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine

3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine (PubChem CID 117372520) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine
PubChem CID117372520
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine
SMILESCC(CCN)c1ccc(C(C)(F)F)cc1Cl
InChIInChI=1S/C12H16ClF2N/c1-8(5-6-16)10-4-3-9(7-11(10)13)12(2,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyBMYBCVOGARVMRU-UHFFFAOYSA-N
XLogP3.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine?
The IUPAC name of 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine (CID 117372520) is 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine is CC(CCN)c1ccc(C(C)(F)F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine?
The InChIKey is BMYBCVOGARVMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-8(5-6-16)10-4-3-9(7-11(10)13)12(2,14)15/h3-4,7-8H,5-6,16H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine?
3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine has a molecular weight of 247.72 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,1-difluoroethyl)phenyl]butan-1-amine is sourced from PubChem (CID 117372520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).