3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine

C15H16ClFN2 — CID 55140660

IUPAC3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(N)cc(F)c1
InChIInChI=1S/C15H16ClFN2/c1-10(11-3-5-12(16)6-4-11)19(2)15-8-13(17)7-14(18)9-15/h3-10H,18H2,1-2H3
InChIKeyPVJJUFZDKLFLOU-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.26
Rot. Bonds3

About 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine

3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine (PubChem CID 55140660) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine
PubChem CID55140660
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(N)cc(F)c1
InChIInChI=1S/C15H16ClFN2/c1-10(11-3-5-12(16)6-4-11)19(2)15-8-13(17)7-14(18)9-15/h3-10H,18H2,1-2H3
InChIKeyPVJJUFZDKLFLOU-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylaniline
CID 115366851
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678
2-(1-aminoethyl)-N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methylaniline
CID 62978142
N-[1-(4-chlorophenyl)ethyl]-N,4-dimethylaniline
CID 121403567
(1R)-1-[4-[1-(4-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941055
3-(aminomethyl)-5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 102813927
2-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridin-4-amine
CID 102824202
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751680
[3-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]methanol
CID 106529874
2-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridin-4-amine
CID 62980335
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylaniline
CID 62979024
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine (CID 55140660) is 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine is CC(c1ccc(Cl)cc1)N(C)c1cc(N)cc(F)c1.
What is the InChIKey of 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine?
The InChIKey is PVJJUFZDKLFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-10(11-3-5-12(16)6-4-11)19(2)15-8-13(17)7-14(18)9-15/h3-10H,18H2,1-2H3.
What are the key properties of 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine?
3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine has a molecular weight of 278.76 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-chlorophenyl)ethyl]-5-fluoro-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 55140660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).