4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde

C42H30Cl3F7O6 — CID 159231289

IUPAC4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde
SMILESCc1cc(O)ccc1Cl.Cc1cc(Oc2c(F)cc(C=O)cc2F)ccc1Cl.Cc1cc(Oc2c(F)cc(CO)cc2F)ccc1Cl.O=Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11ClF2O2.C14H9ClF2O2.C7H7ClO.C7H3F3O/c2*1-8-4-10(2-3-11(8)15)19-14-12(16)5-9(7-18)6-13(14)17;1-5-4-6(9)2-3-7(5)8;8-5-1-4(3-11)2-6(9)7(5)10/h2-6,18H,7H2,1H3;2-7H,1H3;2-4,9H,1H3;1-3H
InChIKeyKSXXKJDQFNEKHE-UHFFFAOYSA-N
MW870.04 g/mol
LogP13.01
Rot. Bonds7

About 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde

4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde (PubChem CID 159231289) has the molecular formula C42H30Cl3F7O6 and a molecular weight of 870.04 g/mol. Its IUPAC name is 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde.

Molecular Properties

Compound Name4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde
PubChem CID159231289
Molecular FormulaC42H30Cl3F7O6
Molecular Weight870.04 g/mol
Exact Mass868.10
IUPAC Name4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde
SMILESCc1cc(O)ccc1Cl.Cc1cc(Oc2c(F)cc(C=O)cc2F)ccc1Cl.Cc1cc(Oc2c(F)cc(CO)cc2F)ccc1Cl.O=Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11ClF2O2.C14H9ClF2O2.C7H7ClO.C7H3F3O/c2*1-8-4-10(2-3-11(8)15)19-14-12(16)5-9(7-18)6-13(14)17;1-5-4-6(9)2-3-7(5)8;8-5-1-4(3-11)2-6(9)7(5)10/h2-6,18H,7H2,1H3;2-7H,1H3;2-4,9H,1H3;1-3H
InChIKeyKSXXKJDQFNEKHE-UHFFFAOYSA-N
XLogP13.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.04
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde with MolForge

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Related Compounds

N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552720
[3-fluoro-5-methyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 145108438
2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-1,3-difluorobenzene
CID 63879344
1-chloro-4-[3-(chloromethyl)-5-fluorophenoxy]-2-methylbenzene
CID 106530583
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
4-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methoxy]-1-ethyl-6-methylpyrimidin-2-one
CID 134166720
[4-(4-chloro-3,5-dimethylphenoxy)-3-fluorophenyl]methanol
CID 43369995
CID 67130957
CID 67130957
5-(chloromethyl)-2-(4-chlorophenoxy)-1,3-difluorobenzene
CID 63566239
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
[4-(3-chloro-2-fluorophenoxy)-3,5-difluorophenyl]methanol
CID 116689370
[4-(4-chloro-3-fluorophenoxy)-3-fluorophenyl]methanol
CID 82716427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde?
The IUPAC name of 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde (CID 159231289) is 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde.
What is the SMILES notation for 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde?
The canonical SMILES for 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde is Cc1cc(O)ccc1Cl.Cc1cc(Oc2c(F)cc(C=O)cc2F)ccc1Cl.Cc1cc(Oc2c(F)cc(CO)cc2F)ccc1Cl.O=Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde?
The InChIKey is KSXXKJDQFNEKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2O2.C14H9ClF2O2.C7H7ClO.C7H3F3O/c2*1-8-4-10(2-3-11(8)15)19-14-12(16)5-9(7-18)6-13(14)17;1-5-4-6(9)2-3-7(5)8;8-5-1-4(3-11)2-6(9)7(5)10/h2-6,18H,7H2,1H3;2-7H,1H3;2-4,9H,1H3;1-3H.
What are the key properties of 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde?
4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde has a molecular weight of 870.04 g/mol, XLogP of 13.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylphenol;4-(4-chloro-3-methylphenoxy)-3,5-difluorobenzaldehyde;[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methanol;3,4,5-trifluorobenzaldehyde is sourced from PubChem (CID 159231289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).