4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

C14H14ClFN2 — CID 66077217

IUPAC4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2cc(F)c(Cl)cc2N)c1
InChIInChI=1S/C14H14ClFN2/c1-9-3-2-4-10(5-9)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8,17H2,1H3
InChIKeyOQRAMNMYBZRPFO-UHFFFAOYSA-N
MW264.73 g/mol
LogP3.98
Rot. Bonds3

About 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 66077217) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID66077217
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2cc(F)c(Cl)cc2N)c1
InChIInChI=1S/C14H14ClFN2/c1-9-3-2-4-10(5-9)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8,17H2,1H3
InChIKeyOQRAMNMYBZRPFO-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (CID 66077217) is 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is Cc1cccc(CNc2cc(F)c(Cl)cc2N)c1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is OQRAMNMYBZRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-9-3-2-4-10(5-9)8-18-14-7-12(16)11(15)6-13(14)17/h2-7,18H,8,17H2,1H3.
What are the key properties of 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-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 4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66077217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).