4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile

C11H11FN2 — CID 10877935

IUPAC4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CNCC(F)C2
InChIInChI=1S/C11H11FN2/c12-11-4-9-2-1-8(5-13)3-10(9)6-14-7-11/h1-3,11,14H,4,6-7H2
InChIKeyHXTCAQXMLDUMKQ-UHFFFAOYSA-N
MW190.22 g/mol
LogP1.54
Rot. Bonds

About 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile

4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile (PubChem CID 10877935) has the molecular formula C11H11FN2 and a molecular weight of 190.22 g/mol. Its IUPAC name is 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile
PubChem CID10877935
Molecular FormulaC11H11FN2
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CNCC(F)C2
InChIInChI=1S/C11H11FN2/c12-11-4-9-2-1-8(5-13)3-10(9)6-14-7-11/h1-3,11,14H,4,6-7H2
InChIKeyHXTCAQXMLDUMKQ-UHFFFAOYSA-N
XLogP1.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The IUPAC name of 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile (CID 10877935) is 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile.
What is the SMILES notation for 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The canonical SMILES for 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile is N#Cc1ccc2c(c1)CNCC(F)C2.
What is the InChIKey of 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile?
The InChIKey is HXTCAQXMLDUMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2/c12-11-4-9-2-1-8(5-13)3-10(9)6-14-7-11/h1-3,11,14H,4,6-7H2.
What are the key properties of 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile?
4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile has a molecular weight of 190.22 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine-8-carbonitrile is sourced from PubChem (CID 10877935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).