4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine

C13H19F3N2O — CID 63592425

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(C)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H19F3N2O/c1-8(2)4-5-18(3)11-7-12(19-13(15)16)9(14)6-10(11)17/h6-8,13H,4-5,17H2,1-3H3
InChIKeyNXDJGFAFBZWXHI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.49
Rot. Bonds6

About 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine (PubChem CID 63592425) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
PubChem CID63592425
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
SMILESCC(C)CCN(C)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H19F3N2O/c1-8(2)4-5-18(3)11-7-12(19-13(15)16)9(14)6-10(11)17/h6-8,13H,4-5,17H2,1-3H3
InChIKeyNXDJGFAFBZWXHI-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-amino-5-(difluoromethoxy)-4-fluoro-N-methylanilino]-N,2-dimethylpropanamide
CID 106914404
2-N-cyclopropyl-4-(difluoromethoxy)-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63591908
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 66079363
4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 63592611
2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 63594437
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
1-N-(2,2-dimethylpropyl)-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592276
4-fluoro-1-N,1-N-dimethyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592378
3-(2-amino-4-fluoro-N-methyl-5-propan-2-yloxyanilino)-N-methylpropanamide
CID 106914131
4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
CID 63593902
2-(2-amino-4-fluoro-N-methyl-5-propan-2-yloxyanilino)acetamide
CID 63592937

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine (CID 63592425) is 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine is CC(C)CCN(C)c1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine?
The InChIKey is NXDJGFAFBZWXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-8(2)4-5-18(3)11-7-12(19-13(15)16)9(14)6-10(11)17/h6-8,13H,4-5,17H2,1-3H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine has a molecular weight of 276.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 63592425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).