1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine

C13H11ClF2N2 — CID 54902665

IUPAC1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
SMILESCc1c(Cl)cccc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C13H11ClF2N2/c1-7-9(14)3-2-4-12(7)18-13-10(15)5-8(17)6-11(13)16/h2-6,18H,17H2,1H3
InChIKeyPNERJAACSFULGQ-UHFFFAOYSA-N
MW268.69 g/mol
LogP4.25
Rot. Bonds2

About 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine

1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine (PubChem CID 54902665) has the molecular formula C13H11ClF2N2 and a molecular weight of 268.69 g/mol. Its IUPAC name is 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
PubChem CID54902665
Molecular FormulaC13H11ClF2N2
Molecular Weight268.69 g/mol
Exact Mass268.06
IUPAC Name1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
SMILESCc1c(Cl)cccc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C13H11ClF2N2/c1-7-9(14)3-2-4-12(7)18-13-10(15)5-8(17)6-11(13)16/h2-6,18H,17H2,1H3
InChIKeyPNERJAACSFULGQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 54.25
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

1-N-(2,3-difluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 61076599
1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 54954908
2-(2-aminoethyl)-N-(3-chloro-2-methylphenyl)-3-fluoroaniline
CID 95483003
5-amino-N-(3-chloro-2-fluorophenyl)-3-fluoro-2-methylbenzenesulfonamide
CID 79898910
1-N-[2-(dimethylamino)phenyl]-2,6-difluorobenzene-1,4-diamine
CID 106759464
6-N-(3-chloro-2-methylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 22545479
2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63593804
2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 54902575
5-amino-3-chloro-N-(3-chloro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 43258199
3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 55147951
4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 43657055
5-amino-N-(3-chloro-2-methylphenyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80629038

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine (CID 54902665) is 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine is Cc1c(Cl)cccc1Nc1c(F)cc(N)cc1F.
What is the InChIKey of 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
The InChIKey is PNERJAACSFULGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2/c1-7-9(14)3-2-4-12(7)18-13-10(15)5-8(17)6-11(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine?
1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine has a molecular weight of 268.69 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 54902665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).