2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine

C13H17F3N2O — CID 63592047

IUPAC2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(OC(F)F)cc1NCC1CCCC1
InChIInChI=1S/C13H17F3N2O/c14-9-5-10(17)11(6-12(9)19-13(15)16)18-7-8-3-1-2-4-8/h5-6,8,13,18H,1-4,7,17H2
InChIKeyUINCDNCQXHLYBY-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.61
Rot. Bonds5

About 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine

2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine (PubChem CID 63592047) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
PubChem CID63592047
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)c(OC(F)F)cc1NCC1CCCC1
InChIInChI=1S/C13H17F3N2O/c14-9-5-10(17)11(6-12(9)19-13(15)16)18-7-8-3-1-2-4-8/h5-6,8,13,18H,1-4,7,17H2
InChIKeyUINCDNCQXHLYBY-UHFFFAOYSA-N
XLogP3.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.61
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-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
CID 106022828
2-N-cyclopentyl-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 55215701
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63594077
4-(difluoromethoxy)-2-N-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzene-1,2-diamine
CID 83003117
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]propane-1,2-diol
CID 66176537
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
4-(difluoromethoxy)-5-fluoro-2-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 63593630
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001680
4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 63593908
1-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-3-ethylpentan-2-ol
CID 106284308
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine (CID 63592047) is 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine is Nc1cc(F)c(OC(F)F)cc1NCC1CCCC1.
What is the InChIKey of 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
The InChIKey is UINCDNCQXHLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-9-5-10(17)11(6-12(9)19-13(15)16)18-7-8-3-1-2-4-8/h5-6,8,13,18H,1-4,7,17H2.
What are the key properties of 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine?
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine has a molecular weight of 274.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 63592047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).