3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine

C12H14ClF4N — CID 114013366

IUPAC3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF4N/c1-2-5-18-11(12(15,16)17)7-8-3-4-9(13)10(14)6-8/h3-4,6,11,18H,2,5,7H2,1H3
InChIKeyBFRFWEZONDEVEV-UHFFFAOYSA-N
MW283.70 g/mol
LogP3.95
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine

3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine (PubChem CID 114013366) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
PubChem CID114013366
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
SMILESCCCNC(Cc1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C12H14ClF4N/c1-2-5-18-11(12(15,16)17)7-8-3-4-9(13)10(14)6-8/h3-4,6,11,18H,2,5,7H2,1H3
InChIKeyBFRFWEZONDEVEV-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-3-fluorophenyl)-N,3-dipropylhexan-2-amine
CID 107891790
1-(4-chloro-3-fluorophenyl)-N-propyl-3-pyridin-4-ylpropan-2-amine
CID 107884650
3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 115818094
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
N-[2-(4-chloro-3-fluorophenyl)-1-(1-methylcyclopentyl)ethyl]propan-1-amine
CID 107892244
N-[2-(4-chloro-3-fluorophenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 107892231
N-[2-(4-chloro-3-fluorophenyl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 107891629
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 107892255
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chloro-4-pyridinyl)ethyl]propan-1-amine
CID 107892473
1,1,1-trifluoro-3-(2-fluorophenyl)-N-propylpropan-2-amine
CID 66466100
1-(4-chloro-3-fluorophenyl)-N-ethylbutan-2-amine
CID 107884533

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine (CID 114013366) is 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine is CCCNC(Cc1ccc(Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
The InChIKey is BFRFWEZONDEVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4N/c1-2-5-18-11(12(15,16)17)7-8-3-4-9(13)10(14)6-8/h3-4,6,11,18H,2,5,7H2,1H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine?
3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine has a molecular weight of 283.70 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-1,1,1-trifluoro-N-propylpropan-2-amine is sourced from PubChem (CID 114013366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).