trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

C11H7ClF3N — CID 102301462

IUPACtrans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H7ClF3N/c12-8-3-1-7(2-4-8)10(6-16)5-9(10)11(13,14)15/h1-4,9H,5H2/t9-,10-/m1/s1
InChIKeyIQOGQJXXTNWYAF-NXEZZACHSA-N
MW245.63 g/mol
LogP3.68
Rot. Bonds1

About trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 102301462) has the molecular formula C11H7ClF3N and a molecular weight of 245.63 g/mol. Its IUPAC name is trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
PubChem CID102301462
Molecular FormulaC11H7ClF3N
Molecular Weight245.63 g/mol
Exact Mass245.02
IUPAC Nametrans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H7ClF3N/c12-8-3-1-7(2-4-8)10(6-16)5-9(10)11(13,14)15/h1-4,9H,5H2/t9-,10-/m1/s1
InChIKeyIQOGQJXXTNWYAF-NXEZZACHSA-N
XLogP3.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-[(1S,2R)-1-cyclopropyl-2-(trifluoromethyl)cyclopropyl]benzene
CID 169432317
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
CID 65017310
cis-(1R,2S)-1-(4-chlorophenyl)-2-(phenylmethoxymethyl)cyclopropane-1-carbonitrile
CID 71526849
cis-(1S,2R)-1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 68944629
1-(4-chlorophenyl)cyclopent-3-ene-1-carbonitrile
CID 65353544
[(4-chlorophenyl)-difluoromethyl] thiocyanate
CID 640468
trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 118093337
1-(4-chlorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 58246301
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775
2-(4-chlorophenyl)-2,2-difluoroacetonitrile
CID 23568092
1-(3-chloro-4-fluorophenyl)cyclopropane-1-carbonitrile
CID 67179206

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (CID 102301462) is trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is N#C[C@@]1(c2ccc(Cl)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is IQOGQJXXTNWYAF-NXEZZACHSA-N. The full InChI is InChI=1S/C11H7ClF3N/c12-8-3-1-7(2-4-8)10(6-16)5-9(10)11(13,14)15/h1-4,9H,5H2/t9-,10-/m1/s1.
What are the key properties of trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 245.63 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-(4-chlorophenyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 102301462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).