4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

C23H21F4N — CID 22045338

IUPAC4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C23H21F4N/c1-2-12-3-5-15-13(7-12)4-6-16-17(15)10-21(26)22(23(16)27)14-8-19(24)18(11-28)20(25)9-14/h8-10,12-13,15H,2-7H2,1H3
InChIKeyNFIQXNXEPMUQNC-UHFFFAOYSA-N
MW387.42 g/mol
LogP6.64
Rot. Bonds2

About 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (PubChem CID 22045338) has the molecular formula C23H21F4N and a molecular weight of 387.42 g/mol. Its IUPAC name is 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
PubChem CID22045338
Molecular FormulaC23H21F4N
Molecular Weight387.42 g/mol
Exact Mass387.16
IUPAC Name4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C23H21F4N/c1-2-12-3-5-15-13(7-12)4-6-16-17(15)10-21(26)22(23(16)27)14-8-19(24)18(11-28)20(25)9-14/h8-10,12-13,15H,2-7H2,1H3
InChIKeyNFIQXNXEPMUQNC-UHFFFAOYSA-N
XLogP6.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044689
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 87877219
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 90774885
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91365040
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91461392
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045200

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (CID 22045338) is 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is CCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1.
What is the InChIKey of 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The InChIKey is NFIQXNXEPMUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N/c1-2-12-3-5-15-13(7-12)4-6-16-17(15)10-21(26)22(23(16)27)14-8-19(24)18(11-28)20(25)9-14/h8-10,12-13,15H,2-7H2,1H3.
What are the key properties of 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile has a molecular weight of 387.42 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 22045338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).