trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile

C11H9ClFNO — CID 118093337

IUPACtrans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc(Cl)c(F)c2)C[C@@H]1CO
InChIInChI=1S/C11H9ClFNO/c12-9-2-1-7(3-10(9)13)11(6-14)4-8(11)5-15/h1-3,8,15H,4-5H2/t8-,11-/m1/s1
InChIKeyUJTLZBNZTMWIIN-LDYMZIIASA-N
MW225.65 g/mol
LogP2.25
Rot. Bonds2

About trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile

trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile (PubChem CID 118093337) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
PubChem CID118093337
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Nametrans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(c2ccc(Cl)c(F)c2)C[C@@H]1CO
InChIInChI=1S/C11H9ClFNO/c12-9-2-1-7(3-10(9)13)11(6-14)4-8(11)5-15/h1-3,8,15H,4-5H2/t8-,11-/m1/s1
InChIKeyUJTLZBNZTMWIIN-LDYMZIIASA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-1-(3-chloro-4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 68944629
trans-(1S,2S)-2-(hydroxymethyl)-1-naphthalen-2-ylcyclopropane-1-carbonitrile
CID 118549121
trans-(1S,2S)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carbonitrile
CID 58725201
1-(5-chloro-2-pyridinyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 153332954
1-(4-chloro-3-fluorophenyl)cyclopropan-1-ol
CID 107993183
[(1R,2S)-2-(aminomethyl)-2-(3-chloro-4-fluorophenyl)cyclopropyl]methanol
CID 68947425
trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
CID 143618098
1-(4-chloro-3-fluorophenyl)cyclobutan-1-ol
CID 68719259
[(2R)-2-(3,4-dichlorophenyl)-2-(hydroxymethyl)cyclopropyl]methanol
CID 59779155
[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-7-yl]methanol
CID 67123902
1-(3,4-dichlorophenyl)-2-methylcyclobutane-1-carbonitrile
CID 66430332
1-(4-chloro-3-fluorophenyl)-4-methylcyclohexan-1-ol
CID 143626038

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile (CID 118093337) is trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile is N#C[C@@]1(c2ccc(Cl)c(F)c2)C[C@@H]1CO.
What is the InChIKey of trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile?
The InChIKey is UJTLZBNZTMWIIN-LDYMZIIASA-N. The full InChI is InChI=1S/C11H9ClFNO/c12-9-2-1-7(3-10(9)13)11(6-14)4-8(11)5-15/h1-3,8,15H,4-5H2/t8-,11-/m1/s1.
What are the key properties of trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile?
trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile has a molecular weight of 225.65 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(4-chloro-3-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 118093337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).