1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile

C19H15BrF3NS — CID 67855910

IUPAC1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(Sc3cc(Br)cc(C(F)(F)F)c3)cc2)CCCC1
InChIInChI=1S/C19H15BrF3NS/c20-15-9-14(19(21,22)23)10-17(11-15)25-16-5-3-13(4-6-16)18(12-24)7-1-2-8-18/h3-6,9-11H,1-2,7-8H2
InChIKeyJIGNLMZEVZZWGW-UHFFFAOYSA-N
MW426.30 g/mol
LogP6.95
Rot. Bonds3

About 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile

1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile (PubChem CID 67855910) has the molecular formula C19H15BrF3NS and a molecular weight of 426.30 g/mol. Its IUPAC name is 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile
PubChem CID67855910
Molecular FormulaC19H15BrF3NS
Molecular Weight426.30 g/mol
Exact Mass425.01
IUPAC Name1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile
SMILESN#CC1(c2ccc(Sc3cc(Br)cc(C(F)(F)F)c3)cc2)CCCC1
InChIInChI=1S/C19H15BrF3NS/c20-15-9-14(19(21,22)23)10-17(11-15)25-16-5-3-13(4-6-16)18(12-24)7-1-2-8-18/h3-6,9-11H,1-2,7-8H2
InChIKeyJIGNLMZEVZZWGW-UHFFFAOYSA-N
XLogP6.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3-Bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
CID 19764848
2-[4-[3-Bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpropanenitrile
CID 67855897
4-[2-Bromo-6-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
CID 173054750
4-[2-Bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethylsulfanyl)phenyl]benzonitrile
CID 173054827
4-(2-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 43345278
4-(4-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 43345379
4-(3-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 63538771
5-(2-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 81545554
5-(4-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 81545637
5-(3-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 81545802
3-Bromo-5-(2-fluorophenyl)sulfanylbenzonitrile
CID 102818320
3-Bromo-5-(3,4-difluorophenyl)sulfanylbenzonitrile
CID 102818405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile (CID 67855910) is 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile is N#CC1(c2ccc(Sc3cc(Br)cc(C(F)(F)F)c3)cc2)CCCC1.
What is the InChIKey of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile?
The InChIKey is JIGNLMZEVZZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NS/c20-15-9-14(19(21,22)23)10-17(11-15)25-16-5-3-13(4-6-16)18(12-24)7-1-2-8-18/h3-6,9-11H,1-2,7-8H2.
What are the key properties of 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile?
1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile has a molecular weight of 426.30 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 67855910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).