4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol

C17H12Cl2F6O2 — CID 159228446

IUPAC4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)c1ccc(Cl)c(C(F)(F)F)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3O.C8H4ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13;9-7-2-1-5(4-13)3-6(7)8(10,11)12/h2-5,14H,1H3;1-4H
InChIKeyKSOWIXHLLPBZRK-UHFFFAOYSA-N
MW433.18 g/mol
LogP6.58
Rot. Bonds2

About 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol

4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol (PubChem CID 159228446) has the molecular formula C17H12Cl2F6O2 and a molecular weight of 433.18 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
PubChem CID159228446
Molecular FormulaC17H12Cl2F6O2
Molecular Weight433.18 g/mol
Exact Mass432.01
IUPAC Name4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)c1ccc(Cl)c(C(F)(F)F)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3O.C8H4ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13;9-7-2-1-5(4-13)3-6(7)8(10,11)12/h2-5,14H,1H3;1-4H
InChIKeyKSOWIXHLLPBZRK-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.18
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 156849313
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(1R,2S)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171263350
4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 113499664
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
3-propan-2-yl-4-(trifluoromethyl)benzaldehyde
CID 131513542
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-oxobutanoic acid
CID 67745251
S-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822451
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol (CID 159228446) is 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol is CC(O)c1ccc(Cl)c(C(F)(F)F)c1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is KSOWIXHLLPBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O.C8H4ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13;9-7-2-1-5(4-13)3-6(7)8(10,11)12/h2-5,14H,1H3;1-4H.
What are the key properties of 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol?
4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 433.18 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)benzaldehyde;1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 159228446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).