3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine

C12H15BrClF2N — CID 103517095

IUPAC3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(Br)cc1Cl)C(F)F
InChIInChI=1S/C12H15BrClF2N/c1-2-5-17-11(12(15)16)6-8-3-4-9(13)7-10(8)14/h3-4,7,11-12,17H,2,5-6H2,1H3
InChIKeyAYKRGZAIYOUMQW-UHFFFAOYSA-N
MW326.61 g/mol
LogP4.28
Rot. Bonds6

About 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine

3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine (PubChem CID 103517095) has the molecular formula C12H15BrClF2N and a molecular weight of 326.61 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine
PubChem CID103517095
Molecular FormulaC12H15BrClF2N
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC Name3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(Br)cc1Cl)C(F)F
InChIInChI=1S/C12H15BrClF2N/c1-2-5-17-11(12(15)16)6-8-3-4-9(13)7-10(8)14/h3-4,7,11-12,17H,2,5-6H2,1H3
InChIKeyAYKRGZAIYOUMQW-UHFFFAOYSA-N
XLogP4.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2R)-2-(4-bromo-2-chloro-5-fluorophenyl)cyclopropan-1-amine
CID 168280482
cis-(1R,2R)-2-(4-bromo-2-chloro-5-fluorophenyl)cyclopropan-1-amine
CID 168292181
((4-Bromo-2-chlorophenyl)methyl)(methyl)amine
CID 22386925
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
CID 134690956
(R)-1-(4-Bromo-2-chlorophenyl)ethan-1-amine hydrochloride
CID 155288058
[2-(4-Bromo-2-chlorophenyl)ethyl]dimethylamine
CID 164751067
2-(4-Bromo-2-chlorophenyl)pyrrolidine hydrochloride
CID 134690691
[(4-Bromo-2-chlorophenyl)methyl](methyl)amine hydrochloride
CID 155822696
2-[(4-Bromo-2-chloro-6-fluorophenyl)methyl]pyrrolidine
CID 57146204
N-[[(1S)-1-(4-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]sulfamoyl]-2-methylpropan-2-amine
CID 69233555
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine
CID 83236350
N-(2-(4-bromo-2-chlorophenyl)propyl)-2,2,2-trifluoroacetamide
CID 86689565

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine (CID 103517095) is 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine is CCCNC(Cc1ccc(Br)cc1Cl)C(F)F.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine?
The InChIKey is AYKRGZAIYOUMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF2N/c1-2-5-17-11(12(15)16)6-8-3-4-9(13)7-10(8)14/h3-4,7,11-12,17H,2,5-6H2,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine?
3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine has a molecular weight of 326.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-1,1-difluoro-N-propylpropan-2-amine is sourced from PubChem (CID 103517095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).