4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile

C25H20F3N — CID 22045048

IUPAC4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCCCc1c(F)cc2c(c1F)CCc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C25H20F3N/c1-2-3-4-21-24(27)13-22-19-9-7-15(11-17(19)8-10-20(22)25(21)28)16-5-6-18(14-29)23(26)12-16/h5-7,9,11-13H,2-4,8,10H2,1H3
InChIKeyOWRVXBCVVWEURA-UHFFFAOYSA-N
MW391.44 g/mol
LogP6.75
Rot. Bonds4

About 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile

4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile (PubChem CID 22045048) has the molecular formula C25H20F3N and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
PubChem CID22045048
Molecular FormulaC25H20F3N
Molecular Weight391.44 g/mol
Exact Mass391.15
IUPAC Name4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
SMILESCCCCc1c(F)cc2c(c1F)CCc1cc(-c3ccc(C#N)c(F)c3)ccc1-2
InChIInChI=1S/C25H20F3N/c1-2-3-4-21-24(27)13-22-19-9-7-15(11-17(19)8-10-20(22)25(21)28)16-5-6-18(14-29)23(26)12-16/h5-7,9,11-13H,2-4,8,10H2,1H3
InChIKeyOWRVXBCVVWEURA-UHFFFAOYSA-N
XLogP6.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(6,8-difluoro-7-hexyl-9H-fluoren-2-yl)-2-fluorobenzonitrile
CID 22044625
2-fluoro-4-(6-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045054
4-(7-butyl-6,8-difluoro-9H-fluoren-2-yl)benzonitrile
CID 22045606
2-fluoro-4-(8-fluoro-7-hexyl-9H-fluoren-2-yl)benzonitrile
CID 22045088
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-(8-fluoro-7-propyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045613
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-(1-fluoro-7-heptyl-9H-fluoren-2-yl)benzonitrile
CID 22045515
4-(7-butylphenanthren-2-yl)-2-fluorobenzonitrile
CID 139884069
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045451

Frequently Asked Questions

What is the IUPAC name of 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile (CID 22045048) is 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile is CCCCc1c(F)cc2c(c1F)CCc1cc(-c3ccc(C#N)c(F)c3)ccc1-2.
What is the InChIKey of 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile?
The InChIKey is OWRVXBCVVWEURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N/c1-2-3-4-21-24(27)13-22-19-9-7-15(11-17(19)8-10-20(22)25(21)28)16-5-6-18(14-29)23(26)12-16/h5-7,9,11-13H,2-4,8,10H2,1H3.
What are the key properties of 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile?
4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile has a molecular weight of 391.44 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 22045048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).