2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile

C24H25F2N — CID 22045336

IUPAC2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
SMILESCCCC1CCc2c(ccc3c2CCC(c2cc(F)c(C#N)cc2F)C3)C1
InChIInChI=1S/C24H25F2N/c1-2-3-15-4-8-20-16(10-15)5-6-17-11-18(7-9-21(17)20)22-13-23(25)19(14-27)12-24(22)26/h5-6,12-13,15,18H,2-4,7-11H2,1H3
InChIKeyRWDNRRDBNVZVSD-UHFFFAOYSA-N
MW365.47 g/mol
LogP6.01
Rot. Bonds3

About 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile

2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile (PubChem CID 22045336) has the molecular formula C24H25F2N and a molecular weight of 365.47 g/mol. Its IUPAC name is 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
PubChem CID22045336
Molecular FormulaC24H25F2N
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
SMILESCCCC1CCc2c(ccc3c2CCC(c2cc(F)c(C#N)cc2F)C3)C1
InChIInChI=1S/C24H25F2N/c1-2-3-15-4-8-20-16(10-15)5-6-17-11-18(7-9-21(17)20)22-13-23(25)19(14-27)12-24(22)26/h5-6,12-13,15,18H,2-4,7-11H2,1H3
InChIKeyRWDNRRDBNVZVSD-UHFFFAOYSA-N
XLogP6.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile (CID 22045336) is 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile is CCCC1CCc2c(ccc3c2CCC(c2cc(F)c(C#N)cc2F)C3)C1.
What is the InChIKey of 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile?
The InChIKey is RWDNRRDBNVZVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N/c1-2-3-15-4-8-20-16(10-15)5-6-17-11-18(7-9-21(17)20)22-13-23(25)19(14-27)12-24(22)26/h5-6,12-13,15,18H,2-4,7-11H2,1H3.
What are the key properties of 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile?
2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile has a molecular weight of 365.47 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).