2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine

C14H14ClFN2 — CID 113334152

IUPAC2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C14H14ClFN2/c1-9-5-13(17)12(15)7-14(9)18-8-10-3-2-4-11(16)6-10/h2-7,18H,8,17H2,1H3
InChIKeyPEYVAOLDPYWTBS-UHFFFAOYSA-N
MW264.73 g/mol
LogP3.98
Rot. Bonds3

About 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine

2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine (PubChem CID 113334152) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
PubChem CID113334152
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCc1cccc(F)c1
InChIInChI=1S/C14H14ClFN2/c1-9-5-13(17)12(15)7-14(9)18-8-10-3-2-4-11(16)6-10/h2-7,18H,8,17H2,1H3
InChIKeyPEYVAOLDPYWTBS-UHFFFAOYSA-N
XLogP3.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-N-[(3,4-difluorophenyl)methyl]-5-methylbenzene-1,4-diamine
CID 115554741
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-chloro-N-[(3-fluorophenyl)methyl]-6-methylaniline
CID 66253216
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324
2-N-[(3-chlorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 55086539
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
2-fluoro-N-[(3-fluorophenyl)methyl]-5-methylaniline
CID 28879450
N-[(3-fluorophenyl)methyl]-4-methylpyridin-3-amine
CID 63329306
3,5-dichloro-6-N-[(3-fluorophenyl)methyl]pyridine-2,6-diamine
CID 102755761
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
2-chloro-4-N-[2-(2-fluorophenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 115554439

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine (CID 113334152) is 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCc1cccc(F)c1.
What is the InChIKey of 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
The InChIKey is PEYVAOLDPYWTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-9-5-13(17)12(15)7-14(9)18-8-10-3-2-4-11(16)6-10/h2-7,18H,8,17H2,1H3.
What are the key properties of 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine has a molecular weight of 264.73 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(3-fluorophenyl)methyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 113334152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).