4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile

C23H18F3N — CID 22044726

IUPAC4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCC1C(F)Cc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1F
InChIInChI=1S/C23H18F3N/c1-2-17-22(25)11-20-18-7-5-13(9-15(18)6-8-19(20)23(17)26)14-3-4-16(12-27)21(24)10-14/h3-10,17,22-23H,2,11H2,1H3
InChIKeyPTVDVCRPVXTJME-UHFFFAOYSA-N
MW365.40 g/mol
LogP6.45
Rot. Bonds2

About 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile

4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile (PubChem CID 22044726) has the molecular formula C23H18F3N and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
PubChem CID22044726
Molecular FormulaC23H18F3N
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCC1C(F)Cc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1F
InChIInChI=1S/C23H18F3N/c1-2-17-22(25)11-20-18-7-5-13(9-15(18)6-8-19(20)23(17)26)14-3-4-16(12-27)21(24)10-14/h3-10,17,22-23H,2,11H2,1H3
InChIKeyPTVDVCRPVXTJME-UHFFFAOYSA-N
XLogP6.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile (CID 22044726) is 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile is CCC1C(F)Cc2c(ccc3cc(-c4ccc(C#N)c(F)c4)ccc23)C1F.
What is the InChIKey of 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile?
The InChIKey is PTVDVCRPVXTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N/c1-2-17-22(25)11-20-18-7-5-13(9-15(18)6-8-19(20)23(17)26)14-3-4-16(12-27)21(24)10-14/h3-10,17,22-23H,2,11H2,1H3.
What are the key properties of 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile?
4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile has a molecular weight of 365.40 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 22044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).