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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Related Compounds

(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine
CID 105424769
2-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-amine
CID 117309170
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
1-[4-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 131609611
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
2-(3-chloro-4-propan-2-ylphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424771
2-(2-chloro-4-fluorophenyl)propan-1-amine
CID 66438470
1-[5-(1,1-difluoroethyl)-2-fluorophenyl]ethanamine
CID 84671373
3-(4-chloro-2,5-dimethylphenyl)butan-1-amine
CID 84782148
2-(4-aminobutan-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 117343729

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).