(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C15H18F4 — CID 176958266

IUPAC(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)[C@H]1CCCCc2cc(C(F)(F)F)cc(F)c21
InChIInChI=1S/C15H18F4/c1-9(2)12-6-4-3-5-10-7-11(15(17,18)19)8-13(16)14(10)12/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1
InChIKeyRASAHEBOXSIPKR-GFCCVEGCSA-N
MW274.30 g/mol
LogP5.31
Rot. Bonds1

About (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene

(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 176958266) has the molecular formula C15H18F4 and a molecular weight of 274.30 g/mol. Its IUPAC name is (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID176958266
Molecular FormulaC15H18F4
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)[C@H]1CCCCc2cc(C(F)(F)F)cc(F)c21
InChIInChI=1S/C15H18F4/c1-9(2)12-6-4-3-5-10-7-11(15(17,18)19)8-13(16)14(10)12/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1
InChIKeyRASAHEBOXSIPKR-GFCCVEGCSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene with MolForge

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Related Compounds

(5S)-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 170289723
7-fluoro-1-propan-2-yl-2,3-dihydro-1H-indene-5-carbonitrile
CID 171497531
4,5-di(propan-2-yl)-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine
CID 170668940
2-propan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 162490775
(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
CID 53348860
(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
CID 123882235
4-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indene
CID 172602890
8-methyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 12778774
5,6-difluoro-1-propan-2-yl-2,3-dihydro-1H-indene
CID 22975342
(R)-cyclopentyl-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanamine
CID 171216145
N-methyl-6-(2-propan-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102718789
6-(1,1-difluoro-2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 116841362

Frequently Asked Questions

What is the IUPAC name of (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 176958266) is (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC(C)[C@H]1CCCCc2cc(C(F)(F)F)cc(F)c21.
What is the InChIKey of (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is RASAHEBOXSIPKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F4/c1-9(2)12-6-4-3-5-10-7-11(15(17,18)19)8-13(16)14(10)12/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1.
What are the key properties of (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
(5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 274.30 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-fluoro-5-propan-2-yl-2-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 176958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).