2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile

C27H27F2N — CID 22045077

IUPAC2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCCC1Cc2ccc3cc(-c4ccc(C#N)c(F)c4)ccc3c2CC1F
InChIInChI=1S/C27H27F2N/c1-2-3-4-5-6-22-14-21-9-8-20-13-18(11-12-24(20)25(21)16-27(22)29)19-7-10-23(17-30)26(28)15-19/h7-13,15,22,27H,2-6,14,16H2,1H3
InChIKeyWCKJARSQAJFWLJ-UHFFFAOYSA-N
MW403.52 g/mol
LogP7.54
Rot. Bonds6

About 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile

2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (PubChem CID 22045077) has the molecular formula C27H27F2N and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
PubChem CID22045077
Molecular FormulaC27H27F2N
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
SMILESCCCCCCC1Cc2ccc3cc(-c4ccc(C#N)c(F)c4)ccc3c2CC1F
InChIInChI=1S/C27H27F2N/c1-2-3-4-5-6-22-14-21-9-8-20-13-18(11-12-24(20)25(21)16-27(22)29)19-7-10-23(17-30)26(28)15-19/h7-13,15,22,27H,2-6,14,16H2,1H3
InChIKeyWCKJARSQAJFWLJ-UHFFFAOYSA-N
XLogP7.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22045653
4-(7-ethyl-6,8-difluoro-5,6,7,8-tetrahydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22044726
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
4-(8-fluoro-7-pentyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile
CID 22044603
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
2-fluoro-4-(5-hexyl-2-oxo-1,3-oxazolidin-3-yl)benzonitrile
CID 59580233
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile (CID 22045077) is 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is CCCCCCC1Cc2ccc3cc(-c4ccc(C#N)c(F)c4)ccc3c2CC1F.
What is the InChIKey of 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
The InChIKey is WCKJARSQAJFWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N/c1-2-3-4-5-6-22-14-21-9-8-20-13-18(11-12-24(20)25(21)16-27(22)29)19-7-10-23(17-30)26(28)15-19/h7-13,15,22,27H,2-6,14,16H2,1H3.
What are the key properties of 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile?
2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile has a molecular weight of 403.52 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-fluoro-7-hexyl-5,6,7,8-tetrahydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).