(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile

C16H13F6NO — CID 52912665

IUPAC(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile
SMILESC[C@@H](O[C@@H]1C=C(C#N)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6NO/c1-9(24-14-3-2-10(4-14)8-23)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h4-7,9,14H,2-3H2,1H3/t9-,14+/m1/s1
InChIKeyKTUBJGKVWKQCLO-OTYXRUKQSA-N
MW349.27 g/mol
LogP5.41
Rot. Bonds3

About (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile

(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile (PubChem CID 52912665) has the molecular formula C16H13F6NO and a molecular weight of 349.27 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile
PubChem CID52912665
Molecular FormulaC16H13F6NO
Molecular Weight349.27 g/mol
Exact Mass349.09
IUPAC Name(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile
SMILESC[C@@H](O[C@@H]1C=C(C#N)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F6NO/c1-9(24-14-3-2-10(4-14)8-23)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h4-7,9,14H,2-3H2,1H3/t9-,14+/m1/s1
InChIKeyKTUBJGKVWKQCLO-OTYXRUKQSA-N
XLogP5.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
2-Methoxy-2-phenylacetonitrile
CID 320056
gamma-Methoxybenzenebutanenitrile
CID 97991
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
Benzene, 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)-
CID 11152316
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
2-(3-Fluorophenyl)-2-methoxyacetonitrile
CID 66070705
4-Fluoro-3-(methoxymethyl)benzonitrile
CID 24699683
4-Fluoro-3-((2-methoxyethoxy)methyl)benzonitrile
CID 24709525
4-(2,2-Difluoro-2-phenylselanyl-1-prop-2-enoxyethyl)benzonitrile
CID 11703566

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile?
The IUPAC name of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile (CID 52912665) is (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile.
What is the SMILES notation for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile?
The canonical SMILES for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile is C[C@@H](O[C@@H]1C=C(C#N)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile?
The InChIKey is KTUBJGKVWKQCLO-OTYXRUKQSA-N. The full InChI is InChI=1S/C16H13F6NO/c1-9(24-14-3-2-10(4-14)8-23)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22/h4-7,9,14H,2-3H2,1H3/t9-,14+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile?
(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile has a molecular weight of 349.27 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]cyclopentene-1-carbonitrile is sourced from PubChem (CID 52912665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).