N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine

C16H16Cl2FN — CID 63428074

IUPACN-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(F)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-10(2)20-9-11-3-6-16(19)14(7-11)13-5-4-12(17)8-15(13)18/h3-8,10,20H,9H2,1-2H3
InChIKeyDOJPVLWGLMQKBA-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.30
Rot. Bonds4

About N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine

N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine (PubChem CID 63428074) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine
PubChem CID63428074
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC NameN-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(F)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-10(2)20-9-11-3-6-16(19)14(7-11)13-5-4-12(17)8-15(13)18/h3-8,10,20H,9H2,1-2H3
InChIKeyDOJPVLWGLMQKBA-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-(2,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61033377
N-[[4-fluoro-3-(4-propan-2-ylphenyl)phenyl]methyl]propan-2-amine
CID 63424500
N-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]propan-2-amine
CID 115504916
N-[[3-(3,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61026035
[3-(2,4-dichlorophenyl)-4-fluorophenyl]methanamine
CID 61271772
N-[[4-fluoro-3-(2-fluoro-4,6-dimethylphenyl)phenyl]methyl]propan-2-amine
CID 106882253
N-[[3-(2,3-dihydro-1-benzofuran-7-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 114746537
N-[[3-(2,4-difluoro-5-methylphenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105410097
N-[[3-(2-fluorophenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105408608
N-[[4-(2-chloro-5-fluorophenyl)-3-methylphenyl]methyl]propan-2-amine
CID 105395728
N-[[4-(5-chlorothiophen-2-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 81446769
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine (CID 63428074) is N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(F)c(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine?
The InChIKey is DOJPVLWGLMQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c1-10(2)20-9-11-3-6-16(19)14(7-11)13-5-4-12(17)8-15(13)18/h3-8,10,20H,9H2,1-2H3.
What are the key properties of N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine?
N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine has a molecular weight of 312.22 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dichlorophenyl)-4-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 63428074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).