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

C14H14ClFN2 — CID 112647695

IUPAC3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H14ClFN2/c1-9-4-11(17)7-12(5-9)18-8-10-2-3-14(16)13(15)6-10/h2-7,18H,8,17H2,1H3
InChIKeyJPCQKYCYNYZGGV-UHFFFAOYSA-N
MW264.73 g/mol
LogP3.98
Rot. Bonds3

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

3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine (PubChem CID 112647695) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
PubChem CID112647695
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H14ClFN2/c1-9-4-11(17)7-12(5-9)18-8-10-2-3-14(16)13(15)6-10/h2-7,18H,8,17H2,1H3
InChIKeyJPCQKYCYNYZGGV-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

3-N-[(3-chloro-4-fluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80740146
N-[(4-fluoro-3-methylphenyl)methyl]-3,5-dimethylaniline
CID 55040391
5-methyl-3-N-[(4-propan-2-ylphenyl)methyl]benzene-1,3-diamine
CID 112647602
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
2-N-[(3-chloro-4-fluorophenyl)methyl]-3,4-difluorobenzene-1,2-diamine
CID 62533702
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine (CID 112647695) is 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine?
The InChIKey is JPCQKYCYNYZGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-9-4-11(17)7-12(5-9)18-8-10-2-3-14(16)13(15)6-10/h2-7,18H,8,17H2,1H3.
What are the key properties of 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine?
3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-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 3-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).