2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine

C14H12ClF3N2O — CID 63593804

IUPAC2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
SMILESCc1c(Cl)cccc1Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C14H12ClF3N2O/c1-7-8(15)3-2-4-11(7)20-12-6-13(21-14(17)18)9(16)5-10(12)19/h2-6,14,20H,19H2,1H3
InChIKeyFNLVRJZEPUNVCQ-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.71
Rot. Bonds4

About 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine

2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine (PubChem CID 63593804) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
PubChem CID63593804
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
SMILESCc1c(Cl)cccc1Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C14H12ClF3N2O/c1-7-8(15)3-2-4-11(7)20-12-6-13(21-14(17)18)9(16)5-10(12)19/h2-6,14,20H,19H2,1H3
InChIKeyFNLVRJZEPUNVCQ-UHFFFAOYSA-N
XLogP4.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-chloro-2-fluorophenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592041
4-(difluoromethoxy)-5-fluoro-2-N-(2-methoxyphenyl)benzene-1,2-diamine
CID 63593633
4-(difluoromethoxy)-5-fluoro-2-N-(2-iodophenyl)benzene-1,2-diamine
CID 63592922
4-fluoro-1-N-(2-methylphenyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63593460
2-N-(2-bromo-3-chlorophenyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 103477452
1-N-(4-chloro-2-fluorophenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593134
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
1-N-(3-chloro-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902665
4-[1-(2,6-dichlorophenyl)ethoxy]-5-fluorobenzene-1,2-diamine
CID 68510717
1-N-(3-bromo-2-methylphenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 107633706
1-N-(2-ethylphenyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593992
4-fluoro-1-N-(2-fluorophenyl)-5-methoxybenzene-1,2-diamine
CID 63599048

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine (CID 63593804) is 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine is Cc1c(Cl)cccc1Nc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The InChIKey is FNLVRJZEPUNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-7-8(15)3-2-4-11(7)20-12-6-13(21-14(17)18)9(16)5-10(12)19/h2-6,14,20H,19H2,1H3.
What are the key properties of 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine has a molecular weight of 316.71 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 63593804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).