1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine

C13H16ClF4N — CID 114855376

IUPAC1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)CC(F)(F)F
InChIInChI=1S/C13H16ClF4N/c1-2-5-19-11(8-13(16,17)18)6-9-3-4-10(14)7-12(9)15/h3-4,7,11,19H,2,5-6,8H2,1H3
InChIKeyTXHVUNQMQFVWPV-UHFFFAOYSA-N
MW297.72 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine

1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine (PubChem CID 114855376) has the molecular formula C13H16ClF4N and a molecular weight of 297.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
PubChem CID114855376
Molecular FormulaC13H16ClF4N
Molecular Weight297.72 g/mol
Exact Mass297.09
IUPAC Name1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)CC(F)(F)F
InChIInChI=1S/C13H16ClF4N/c1-2-5-19-11(8-13(16,17)18)6-9-3-4-10(14)7-12(9)15/h3-4,7,11,19H,2,5-6,8H2,1H3
InChIKeyTXHVUNQMQFVWPV-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-6-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 61495709
1-(2,3-dichlorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 107308478
1-(2,4-difluorophenyl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 115516838
1-(2,4-difluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103025007
N-[2-(4-chloro-2-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 114855459
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
1-(2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 61066309
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-(2-fluorophenyl)propan-2-amine
CID 114855387
1-(4-chloro-2-fluorophenyl)-N-ethylnonan-2-amine
CID 105055551
4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-N-propylbutan-2-amine
CID 104793850
1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 114855536
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 61392639

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine (CID 114855376) is 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine is CCCNC(Cc1ccc(Cl)cc1F)CC(F)(F)F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine?
The InChIKey is TXHVUNQMQFVWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4N/c1-2-5-19-11(8-13(16,17)18)6-9-3-4-10(14)7-12(9)15/h3-4,7,11,19H,2,5-6,8H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine?
1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine has a molecular weight of 297.72 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-2-amine is sourced from PubChem (CID 114855376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).