7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine

C14H20F2N2O — CID 131729604

IUPAC7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine
SMILESCOc1ccc2c(c1N)CCC(NCC(F)F)CC2
InChIInChI=1S/C14H20F2N2O/c1-19-12-7-3-9-2-4-10(18-8-13(15)16)5-6-11(9)14(12)17/h3,7,10,13,18H,2,4-6,8,17H2,1H3
InChIKeyILUCNXOGQGFFFY-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.38
Rot. Bonds4

About 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine

7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine (PubChem CID 131729604) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine.

Molecular Properties

Compound Name7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine
PubChem CID131729604
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine
SMILESCOc1ccc2c(c1N)CCC(NCC(F)F)CC2
InChIInChI=1S/C14H20F2N2O/c1-19-12-7-3-9-2-4-10(18-8-13(15)16)5-6-11(9)14(12)17/h3,7,10,13,18H,2,4-6,8,17H2,1H3
InChIKeyILUCNXOGQGFFFY-UHFFFAOYSA-N
XLogP2.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine?
The IUPAC name of 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine (CID 131729604) is 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine.
What is the SMILES notation for 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine?
The canonical SMILES for 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine is COc1ccc2c(c1N)CCC(NCC(F)F)CC2.
What is the InChIKey of 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine?
The InChIKey is ILUCNXOGQGFFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-19-12-7-3-9-2-4-10(18-8-13(15)16)5-6-11(9)14(12)17/h3,7,10,13,18H,2,4-6,8,17H2,1H3.
What are the key properties of 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine?
7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine has a molecular weight of 270.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2,2-difluoroethyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4,7-diamine is sourced from PubChem (CID 131729604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).