2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile

C15H11ClF3NO — CID 127050978

IUPAC2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C#CC2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H11ClF3NO/c1-9-12(5-4-11(8-20)13(9)16)14(21,15(17,18)19)7-6-10-2-3-10/h4-5,10,21H,2-3H2,1H3
InChIKeyVFRWEOOQPWKLNB-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.68
Rot. Bonds1

About 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile

2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile (PubChem CID 127050978) has the molecular formula C15H11ClF3NO and a molecular weight of 313.71 g/mol. Its IUPAC name is 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile
PubChem CID127050978
Molecular FormulaC15H11ClF3NO
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC Name2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile
SMILESCc1c(C(O)(C#CC2CC2)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C15H11ClF3NO/c1-9-12(5-4-11(8-20)13(9)16)14(21,15(17,18)19)7-6-10-2-3-10/h4-5,10,21H,2-3H2,1H3
InChIKeyVFRWEOOQPWKLNB-UHFFFAOYSA-N
XLogP3.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile (CID 127050978) is 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile is Cc1c(C(O)(C#CC2CC2)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile?
The InChIKey is VFRWEOOQPWKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO/c1-9-12(5-4-11(8-20)13(9)16)14(21,15(17,18)19)7-6-10-2-3-10/h4-5,10,21H,2-3H2,1H3.
What are the key properties of 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile?
2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile has a molecular weight of 313.71 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-methylbenzonitrile is sourced from PubChem (CID 127050978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).