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

C14H14ClFN2 — CID 115126354

IUPAC2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H14ClFN2/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,17H2,1H3
InChIKeyPXQMMMHZOVQBIR-UHFFFAOYSA-N
MW264.73 g/mol
LogP3.98
Rot. Bonds3

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

2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine (PubChem CID 115126354) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
PubChem CID115126354
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
SMILESCc1ccc(N)c(NCc2cc(Cl)ccc2F)c1
InChIInChI=1S/C14H14ClFN2/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,17H2,1H3
InChIKeyPXQMMMHZOVQBIR-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-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053971
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053756
N-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43410852
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630
4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053753
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
N-[(2-fluoro-5-methylphenyl)methyl]-2-methoxy-5-methylaniline
CID 103818113
2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
CID 23104425
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine (CID 115126354) is 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine is Cc1ccc(N)c(NCc2cc(Cl)ccc2F)c1.
What is the InChIKey of 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine?
The InChIKey is PXQMMMHZOVQBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-9-2-5-13(17)14(6-9)18-8-10-7-11(15)3-4-12(10)16/h2-7,18H,8,17H2,1H3.
What are the key properties of 2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine?
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-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-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 115126354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).