4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene

C20H17F3 — CID 174400192

IUPAC4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2ccc3c(ccc4c(C(F)(F)F)cccc43)c21
InChIInChI=1S/C20H17F3/c1-12-4-2-5-13-8-9-15-14-6-3-7-18(20(21,22)23)16(14)10-11-17(15)19(12)13/h3,6-12H,2,4-5H2,1H3
InChIKeyNBVAPFSUQRCMSJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP6.45
Rot. Bonds

About 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene

4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174400192) has the molecular formula C20H17F3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174400192
Molecular FormulaC20H17F3
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
SMILESCC1CCCc2ccc3c(ccc4c(C(F)(F)F)cccc43)c21
InChIInChI=1S/C20H17F3/c1-12-4-2-5-13-8-9-15-14-6-3-7-18(20(21,22)23)16(14)10-11-17(15)19(12)13/h3,6-12H,2,4-5H2,1H3
InChIKeyNBVAPFSUQRCMSJ-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-methyl-8-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 156843578
(4R)-4,7-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174401157
(4R)-4,8-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174412915
4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene;1,8-naphthyridine
CID 174660001
(4R)-8-bromo-4,7-dimethyl-1,2,3,4-tetrahydrochrysene
CID 174417873
1-methyl-7-(trifluoromethyl)chrysene
CID 58362219
1,3-dimethyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole
CID 163282328
7-fluoro-4,6-dimethyl-1,2,3,4-tetrahydrochrysene;pyrazine
CID 174412192
8-fluoro-4,6-dimethyl-1,2,3,4-tetrahydrochrysene
CID 174400514
(5R,6S)-6-amino-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 51600967
(1R)-1-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 118084320
1,2,3,4-tetrahydrochrysen-4-ylmethanamine
CID 174766755

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene (CID 174400192) is 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene is CC1CCCc2ccc3c(ccc4c(C(F)(F)F)cccc43)c21.
What is the InChIKey of 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is NBVAPFSUQRCMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3/c1-12-4-2-5-13-8-9-15-14-6-3-7-18(20(21,22)23)16(14)10-11-17(15)19(12)13/h3,6-12H,2,4-5H2,1H3.
What are the key properties of 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene?
4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 314.35 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174400192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).