1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene

C23H12F12 — CID 163637967

IUPAC1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H12F12/c1-11-18(12-5-14(20(24,25)26)9-15(6-12)21(27,28)29)3-2-4-19(11)13-7-16(22(30,31)32)10-17(8-13)23(33,34)35/h2-10H,1H3
InChIKeyIBVHUKWELKAPPY-UHFFFAOYSA-N
MW516.33 g/mol
LogP9.40
Rot. Bonds2

About 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene

1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene (PubChem CID 163637967) has the molecular formula C23H12F12 and a molecular weight of 516.33 g/mol. Its IUPAC name is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
PubChem CID163637967
Molecular FormulaC23H12F12
Molecular Weight516.33 g/mol
Exact Mass516.07
IUPAC Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
SMILESCc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H12F12/c1-11-18(12-5-14(20(24,25)26)9-15(6-12)21(27,28)29)3-2-4-19(11)13-7-16(22(30,31)32)10-17(8-13)23(33,34)35/h2-10H,1H3
InChIKeyIBVHUKWELKAPPY-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.33
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)phenol
CID 53221964
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CID 163673157
4-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1H-indene;carbanide;zirconium(2+)
CID 175436498
3-[2,6-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dimethyl-1,3-thiazol-3-ium
CID 90343080
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
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CID 59107889
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CID 12009760
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
4-[3,5-bis(trifluoromethyl)phenyl]-2-tert-butyl-1H-indene
CID 141047271
4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
CID 173192696
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene?
The IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene (CID 163637967) is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene.
What is the SMILES notation for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene?
The canonical SMILES for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene is Cc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene?
The InChIKey is IBVHUKWELKAPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F12/c1-11-18(12-5-14(20(24,25)26)9-15(6-12)21(27,28)29)3-2-4-19(11)13-7-16(22(30,31)32)10-17(8-13)23(33,34)35/h2-10H,1H3.
What are the key properties of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene?
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene has a molecular weight of 516.33 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene is sourced from PubChem (CID 163637967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).