N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine

C16H15ClF3N — CID 66160299

IUPACN-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15ClF3N/c1-9(2)21-8-11-5-12(17)3-4-13(11)10-6-14(18)16(20)15(19)7-10/h3-7,9,21H,8H2,1-2H3
InChIKeyCQYBUHZHUWURPX-UHFFFAOYSA-N
MW313.75 g/mol
LogP4.92
Rot. Bonds4

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

N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine (PubChem CID 66160299) has the molecular formula C16H15ClF3N and a molecular weight of 313.75 g/mol. Its IUPAC name is N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
PubChem CID66160299
Molecular FormulaC16H15ClF3N
Molecular Weight313.75 g/mol
Exact Mass313.08
IUPAC NameN-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15ClF3N/c1-9(2)21-8-11-5-12(17)3-4-13(11)10-6-14(18)16(20)15(19)7-10/h3-7,9,21H,8H2,1-2H3
InChIKeyCQYBUHZHUWURPX-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 54.92
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-[[5-chloro-2-(4-methylphenyl)phenyl]methyl]propan-2-amine
CID 66160680
N-[[5-chloro-2-(4-propylphenyl)phenyl]methyl]propan-2-amine
CID 66160506
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 167531090
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
N-[[4-chloro-2-(3-fluoro-4-methylphenyl)phenyl]methyl]propan-2-amine
CID 115502483
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-2-amine
CID 66158279
N-[[5-chloro-2-(6-methoxy-3-pyridinyl)phenyl]methyl]propan-2-amine
CID 66159713
N-[(5-chloro-2-pyridin-2-ylphenyl)methyl]propan-2-amine
CID 66160704
N-[[5-chloro-2-(1,5-dimethylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 66156907
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422
N-[[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114857807

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine (CID 66160299) is N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
The InChIKey is CQYBUHZHUWURPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N/c1-9(2)21-8-11-5-12(17)3-4-13(11)10-6-14(18)16(20)15(19)7-10/h3-7,9,21H,8H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine has a molecular weight of 313.75 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66160299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).