N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline

C23H23ClFN — CID 138652090

IUPACN-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline
SMILESCc1cc(Cl)cc(CNc2ccc(C)c(-c3ccc(C)c(C)c3F)c2)c1
InChIInChI=1S/C23H23ClFN/c1-14-9-18(11-19(24)10-14)13-26-20-7-5-16(3)22(12-20)21-8-6-15(2)17(4)23(21)25/h5-12,26H,13H2,1-4H3
InChIKeyJNDBICVWMQLOOT-UHFFFAOYSA-N
MW367.90 g/mol
LogP6.99
Rot. Bonds4

About N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline

N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline (PubChem CID 138652090) has the molecular formula C23H23ClFN and a molecular weight of 367.90 g/mol. Its IUPAC name is N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline
PubChem CID138652090
Molecular FormulaC23H23ClFN
Molecular Weight367.90 g/mol
Exact Mass367.15
IUPAC NameN-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline
SMILESCc1cc(Cl)cc(CNc2ccc(C)c(-c3ccc(C)c(C)c3F)c2)c1
InChIInChI=1S/C23H23ClFN/c1-14-9-18(11-19(24)10-14)13-26-20-7-5-16(3)22(12-20)21-8-6-15(2)17(4)23(21)25/h5-12,26H,13H2,1-4H3
InChIKeyJNDBICVWMQLOOT-UHFFFAOYSA-N
XLogP6.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline?
The IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline (CID 138652090) is N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline.
What is the SMILES notation for N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline?
The canonical SMILES for N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline is Cc1cc(Cl)cc(CNc2ccc(C)c(-c3ccc(C)c(C)c3F)c2)c1.
What is the InChIKey of N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline?
The InChIKey is JNDBICVWMQLOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN/c1-14-9-18(11-19(24)10-14)13-26-20-7-5-16(3)22(12-20)21-8-6-15(2)17(4)23(21)25/h5-12,26H,13H2,1-4H3.
What are the key properties of N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline?
N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline has a molecular weight of 367.90 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methylphenyl)methyl]-3-(2-fluoro-3,4-dimethylphenyl)-4-methylaniline is sourced from PubChem (CID 138652090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).