1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine

C13H16ClF4N — CID 81045523

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
SMILESCCCNC(CC(F)(F)F)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C13H16ClF4N/c1-3-4-19-12(7-13(16,17)18)9-5-8(2)11(15)6-10(9)14/h5-6,12,19H,3-4,7H2,1-2H3
InChIKeyKMAMDYQOSNCJGI-UHFFFAOYSA-N
MW297.72 g/mol
LogP4.78
Rot. Bonds5

About 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine

1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine (PubChem CID 81045523) has the molecular formula C13H16ClF4N and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
PubChem CID81045523
Molecular FormulaC13H16ClF4N
Molecular Weight297.72 g/mol
Exact Mass297.09
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
SMILESCCCNC(CC(F)(F)F)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C13H16ClF4N/c1-3-4-19-12(7-13(16,17)18)9-5-8(2)11(15)6-10(9)14/h5-6,12,19H,3-4,7H2,1-2H3
InChIKeyKMAMDYQOSNCJGI-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 81045921
3,3,3-trifluoro-N-propyl-1-(2,4,5-trifluorophenyl)propan-1-amine
CID 103302818
1-(2-chloro-4-fluoro-5-methylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81044916
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81046025
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
N-[(2-chloro-4-fluoro-5-methylphenyl)-cyclopentylmethyl]propan-1-amine
CID 81045069
1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 43496920
N-[(2-chloro-4-fluoro-5-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 81044838
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-(3,5-dimethylthiophen-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 81156435
4,4,4-trifluoro-1-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 64565153
1-(2-chloro-4,5-dimethylphenyl)-3,4,4-trimethyl-N-propylpentan-1-amine
CID 115484152

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine (CID 81045523) is 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine is CCCNC(CC(F)(F)F)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine?
The InChIKey is KMAMDYQOSNCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4N/c1-3-4-19-12(7-13(16,17)18)9-5-8(2)11(15)6-10(9)14/h5-6,12,19H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine?
1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine has a molecular weight of 297.72 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine is sourced from PubChem (CID 81045523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).