1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile

C18H14F3NO — CID 15942487

IUPAC1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(-c3ccc(C(O)C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C18H14F3NO/c19-18(20,21)16(23)13-6-4-12(5-7-13)14-2-1-3-15(10-14)17(11-22)8-9-17/h1-7,10,16,23H,8-9H2
InChIKeyLVQFNEVCMCNKIQ-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.50
Rot. Bonds3

About 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile

1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 15942487) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID15942487
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cccc(-c3ccc(C(O)C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C18H14F3NO/c19-18(20,21)16(23)13-6-4-12(5-7-13)14-2-1-3-15(10-14)17(11-22)8-9-17/h1-7,10,16,23H,8-9H2
InChIKeyLVQFNEVCMCNKIQ-UHFFFAOYSA-N
XLogP4.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile (CID 15942487) is 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2cccc(-c3ccc(C(O)C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is LVQFNEVCMCNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c19-18(20,21)16(23)13-6-4-12(5-7-13)14-2-1-3-15(10-14)17(11-22)8-9-17/h1-7,10,16,23H,8-9H2.
What are the key properties of 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15942487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).