3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol

C10H6ClF3O — CID 169485374

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3O/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h3-4,6,15H,5H2
InChIKeyPBOUYWUFGZUACS-UHFFFAOYSA-N
MW234.60 g/mol
LogP2.70
Rot. Bonds

About 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol

3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol (PubChem CID 169485374) has the molecular formula C10H6ClF3O and a molecular weight of 234.60 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
PubChem CID169485374
Molecular FormulaC10H6ClF3O
Molecular Weight234.60 g/mol
Exact Mass234.01
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3O/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h3-4,6,15H,5H2
InChIKeyPBOUYWUFGZUACS-UHFFFAOYSA-N
XLogP2.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.60
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
CID 53434639
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-yn-1-ol
CID 169484914
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169484877
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
tert-butyl N-[(2S,3S)-6-[4-chloro-2-(trifluoromethyl)phenyl]-3-hydroxyhex-5-yn-2-yl]carbamate
CID 90087052
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 102708599
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
[5-chloro-2-(trifluoromethyl)phenyl]methanol
CID 2778112
8-chloro-N-[5-[4-chloro-2-(trifluoromethyl)phenyl]pent-4-yn-2-yl]quinazolin-4-amine
CID 67890338
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 91646208

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol (CID 169485374) is 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is PBOUYWUFGZUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O/c11-8-4-3-7(2-1-5-15)9(6-8)10(12,13)14/h3-4,6,15H,5H2.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 234.60 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 169485374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).