4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine

C14H22F3N3O — CID 63593558

IUPAC4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C14H22F3N3O/c1-8(2)12(7-20(3)4)19-11-6-13(21-14(16)17)9(15)5-10(11)18/h5-6,8,12,14,19H,7,18H2,1-4H3
InChIKeyLJLFPMPULFKYLD-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.01
Rot. Bonds7

About 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine

4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine (PubChem CID 63593558) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine
PubChem CID63593558
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine
SMILESCC(C)C(CN(C)C)Nc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C14H22F3N3O/c1-8(2)12(7-20(3)4)19-11-6-13(21-14(16)17)9(15)5-10(11)18/h5-6,8,12,14,19H,7,18H2,1-4H3
InChIKeyLJLFPMPULFKYLD-UHFFFAOYSA-N
XLogP3.01
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
CID 63593902
4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217128
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425
4-fluoro-1-N-(1-methoxypropan-2-yl)-5-propan-2-yloxybenzene-1,2-diamine
CID 55216085
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
2-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-2-ethylpropane-1,3-diol
CID 107864587
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylpropanamide
CID 63594207
1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
2-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476075

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine (CID 63593558) is 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine is CC(C)C(CN(C)C)Nc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine?
The InChIKey is LJLFPMPULFKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-8(2)12(7-20(3)4)19-11-6-13(21-14(16)17)9(15)5-10(11)18/h5-6,8,12,14,19H,7,18H2,1-4H3.
What are the key properties of 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine?
4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine has a molecular weight of 305.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 63593558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).