4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile

C23H17F2N — CID 22045451

IUPAC4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCc1ccc2c(c1)CCc1c-2cc(F)c(-c2ccc(C#N)cc2)c1F
InChIInChI=1S/C23H17F2N/c1-2-14-5-9-18-17(11-14)8-10-19-20(18)12-21(24)22(23(19)25)16-6-3-15(13-26)4-7-16/h3-7,9,11-12H,2,8,10H2,1H3
InChIKeyYHFCPANCISTXIO-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.83
Rot. Bonds2

About 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile

4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile (PubChem CID 22045451) has the molecular formula C23H17F2N and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
PubChem CID22045451
Molecular FormulaC23H17F2N
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC Name4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile
SMILESCCc1ccc2c(c1)CCc1c-2cc(F)c(-c2ccc(C#N)cc2)c1F
InChIInChI=1S/C23H17F2N/c1-2-14-5-9-18-17(11-14)8-10-19-20(18)12-21(24)22(23(19)25)16-6-3-15(13-26)4-7-16/h3-7,9,11-12H,2,8,10H2,1H3
InChIKeyYHFCPANCISTXIO-UHFFFAOYSA-N
XLogP5.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chlorophenyl)-1,3-difluoro-7-propyl-9,10-dihydrophenanthrene
CID 22045499
2-(3,4-difluorophenyl)-7-ethyl-1-fluoro-9,10-dihydrophenanthrene
CID 139884423
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
2-[4-(difluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
CID 139884145
4-(8-fluoro-7-propyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22045613
(4-cyanophenyl) 1,3-difluoro-7-heptyl-9,10-dihydrophenanthrene-2-carboxylate
CID 139883268
4-(8-fluoro-7-pentyl-9,10-dihydrophenanthren-2-yl)benzonitrile
CID 22044703
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
CID 139884229
2-(4-chlorophenyl)-7-ethyl-3-fluoro-9,10-dihydrophenanthrene
CID 139883628
2-(4-chloro-3-fluorophenyl)-7-ethyl-9,10-dihydrophenanthrene
CID 139883517
4-(7-butyl-6,8-difluoro-9,10-dihydrophenanthren-2-yl)-2-fluorobenzonitrile
CID 22045048
4-(7-butyl-3-fluoro-9H-fluoren-2-yl)benzonitrile
CID 22044840

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile?
The IUPAC name of 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile (CID 22045451) is 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile.
What is the SMILES notation for 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile?
The canonical SMILES for 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile is CCc1ccc2c(c1)CCc1c-2cc(F)c(-c2ccc(C#N)cc2)c1F.
What is the InChIKey of 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile?
The InChIKey is YHFCPANCISTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N/c1-2-14-5-9-18-17(11-14)8-10-19-20(18)12-21(24)22(23(19)25)16-6-3-15(13-26)4-7-16/h3-7,9,11-12H,2,8,10H2,1H3.
What are the key properties of 4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile?
4-(7-ethyl-1,3-difluoro-9,10-dihydrophenanthren-2-yl)benzonitrile has a molecular weight of 345.39 g/mol, XLogP of 5.83, 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-9,10-dihydrophenanthren-2-yl)benzonitrile is sourced from PubChem (CID 22045451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).