4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile

C12H12F3NO — CID 18446951

IUPAC4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
SMILESCC[C@H](C)Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO/c1-3-8(2)17-11-5-4-9(7-16)6-10(11)12(13,14)15/h4-6,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyRMBFBCMMTRYPAT-QMMMGPOBSA-N
MW243.23 g/mol
LogP3.75
Rot. Bonds3

About 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile

4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile (PubChem CID 18446951) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
PubChem CID18446951
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
SMILESCC[C@H](C)Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO/c1-3-8(2)17-11-5-4-9(7-16)6-10(11)12(13,14)15/h4-6,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyRMBFBCMMTRYPAT-QMMMGPOBSA-N
XLogP3.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-[3,3-dimethyl-2-(sulfanylmethyl)butoxy]-3-(trifluoromethyl)benzonitrile
CID 115468396
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-butan-2-yloxy-N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 115468073
4-[1-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
CID 67945346
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile (CID 18446951) is 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile is CC[C@H](C)Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is RMBFBCMMTRYPAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-3-8(2)17-11-5-4-9(7-16)6-10(11)12(13,14)15/h4-6,8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile?
4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 18446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).