1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine

C16H15ClF3N — CID 63050519

IUPAC1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15ClF3N/c1-10(5-11-3-2-4-13(17)6-11)21-9-12-7-14(18)16(20)15(19)8-12/h2-4,6-8,10,21H,5,9H2,1H3
InChIKeyFDOMAJLLNGMHPU-UHFFFAOYSA-N
MW313.75 g/mol
LogP4.48
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine

1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine (PubChem CID 63050519) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
PubChem CID63050519
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC Name1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15ClF3N/c1-10(5-11-3-2-4-13(17)6-11)21-9-12-7-14(18)16(20)15(19)8-12/h2-4,6-8,10,21H,5,9H2,1H3
InChIKeyFDOMAJLLNGMHPU-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
CID 103948140
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43694721
(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
CID 104867783
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
1-(3-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60819864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine (CID 63050519) is 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine is CC(Cc1cccc(Cl)c1)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine?
The InChIKey is FDOMAJLLNGMHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-10(5-11-3-2-4-13(17)6-11)21-9-12-7-14(18)16(20)15(19)8-12/h2-4,6-8,10,21H,5,9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine?
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine has a molecular weight of 313.75 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 63050519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).