(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate

C21H10F6O2 — CID 145389448

IUPAC(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H10F6O2/c1-11-2-4-14(5-3-11)29-20(28)13-8-12-9-16(22)15(6-7-21(25,26)27)19(24)18(12)17(23)10-13/h2-5,8-10H,1H3
InChIKeyVFYYEJHDHUZUQL-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.70
Rot. Bonds2

About (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate

(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate (PubChem CID 145389448) has the molecular formula C21H10F6O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
PubChem CID145389448
Molecular FormulaC21H10F6O2
Molecular Weight408.30 g/mol
Exact Mass408.06
IUPAC Name(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate
SMILESCc1ccc(OC(=O)c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H10F6O2/c1-11-2-4-14(5-3-11)29-20(28)13-8-12-9-16(22)15(6-7-21(25,26)27)19(24)18(12)17(23)10-13/h2-5,8-10H,1H3
InChIKeyVFYYEJHDHUZUQL-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
CID 138468685
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
1,3,8-trifluoro-6-(6-methylnaphthalen-2-yl)-2-[2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]ethyl]naphthalene
CID 138468132
5-[2-(4-methylphenyl)ethynyl]-2-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]pyridine
CID 138458308
[6-[5-fluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylbenzoate
CID 138468499
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(5-methyloxan-2-yl)phenoxy]-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]methanol
CID 138468109
6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde;1,3,8-trifluoro-6-methoxy-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 145389422
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate
CID 138458785

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate?
The IUPAC name of (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate (CID 145389448) is (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate is Cc1ccc(OC(=O)c2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate?
The InChIKey is VFYYEJHDHUZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6O2/c1-11-2-4-14(5-3-11)29-20(28)13-8-12-9-16(22)15(6-7-21(25,26)27)19(24)18(12)17(23)10-13/h2-5,8-10H,1H3.
What are the key properties of (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate?
(4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene-2-carboxylate is sourced from PubChem (CID 145389448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).