1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine

C14H18F2N2 — CID 113325330

IUPAC1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCC(C1CC1)C1CC1
InChIInChI=1S/C14H18F2N2/c15-10-5-12(16)14(17)13(6-10)18-7-11(8-1-2-8)9-3-4-9/h5-6,8-9,11,18H,1-4,7,17H2
InChIKeyJVWYDCIEDMZTEC-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.40
Rot. Bonds5

About 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine

1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 113325330) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine
PubChem CID113325330
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1NCC(C1CC1)C1CC1
InChIInChI=1S/C14H18F2N2/c15-10-5-12(16)14(17)13(6-10)18-7-11(8-1-2-8)9-3-4-9/h5-6,8-9,11,18H,1-4,7,17H2
InChIKeyJVWYDCIEDMZTEC-UHFFFAOYSA-N
XLogP3.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine (CID 113325330) is 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine is Nc1c(F)cc(F)cc1NCC(C1CC1)C1CC1.
What is the InChIKey of 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is JVWYDCIEDMZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2/c15-10-5-12(16)14(17)13(6-10)18-7-11(8-1-2-8)9-3-4-9/h5-6,8-9,11,18H,1-4,7,17H2.
What are the key properties of 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine?
1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 252.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dicyclopropylethyl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 113325330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).