4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile

C14H14F3NO — CID 167340188

IUPAC4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c1-8(2)11-6-12(11)9-3-4-10(7-18)13(5-9)19-14(15,16)17/h3-5,8,11-12H,6H2,1-2H3/t11-,12-/m1/s1
InChIKeyLATRKDPRGTVIJW-VXGBXAGGSA-N
MW269.27 g/mol
LogP4.22
Rot. Bonds3

About 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile

4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 167340188) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile
PubChem CID167340188
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(OC(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c1-8(2)11-6-12(11)9-3-4-10(7-18)13(5-9)19-14(15,16)17/h3-5,8,11-12H,6H2,1-2H3/t11-,12-/m1/s1
InChIKeyLATRKDPRGTVIJW-VXGBXAGGSA-N
XLogP4.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
CID 166826785
(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 29079367
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
ethane;4-(4-hydroxypiperidin-4-yl)-2-(trifluoromethoxy)benzonitrile
CID 174527723
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
CID 81358653
(1R)-1-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]ethanol
CID 28912472
5-amino-4-bromo-2-(trifluoromethoxy)benzonitrile
CID 131295537
6-[(1S,2R)-2-propan-2-ylcyclopropyl]-1-(1,1,1-trifluoropropan-2-yl)indazole
CID 167340266
1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150354

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile (CID 167340188) is 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile is CC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is LATRKDPRGTVIJW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-8(2)11-6-12(11)9-3-4-10(7-18)13(5-9)19-14(15,16)17/h3-5,8,11-12H,6H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile?
4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 167340188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).