(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

C24H16F5N — CID 172643279

IUPAC(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)=C(c1ccccc1)N1c2ccccc2[C@@H]2[C@H]1[C@@]2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H16F5N/c25-22(26)20(15-9-3-1-4-10-15)30-18-14-8-7-13-17(18)19-21(30)23(19,24(27,28)29)16-11-5-2-6-12-16/h1-14,19,21H/t19-,21+,23+/m1/s1
InChIKeyVTOBJXJYZJBOIK-NWSQWKLXSA-N
MW413.39 g/mol
LogP6.74
Rot. Bonds3

About (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole

(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (PubChem CID 172643279) has the molecular formula C24H16F5N and a molecular weight of 413.39 g/mol. Its IUPAC name is (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.

Molecular Properties

Compound Name(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
PubChem CID172643279
Molecular FormulaC24H16F5N
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)=C(c1ccccc1)N1c2ccccc2[C@@H]2[C@H]1[C@@]2(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H16F5N/c25-22(26)20(15-9-3-1-4-10-15)30-18-14-8-7-13-17(18)19-21(30)23(19,24(27,28)29)16-11-5-2-6-12-16/h1-14,19,21H/t19-,21+,23+/m1/s1
InChIKeyVTOBJXJYZJBOIK-NWSQWKLXSA-N
XLogP6.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indol-2-yl]-2,2-dimethylpropan-1-one
CID 172643266
(1S,1aR,6bR)-2-naphthalen-2-yl-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
CID 172643263
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CID 146165743
(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile
CID 7203511
4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile
CID 147025382
(1S,3S)-1,3-dimethyl-2-phenyl-1,3-dihydroinden-2-ol
CID 10537911
(1S,3S)-2-methyl-2-phenyl-1,3-dihydroindene-1,3-diol
CID 125481717
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
CID 164935328
1-[(1R,11R)-1-methyl-11-propan-2-yl-9-azatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraen-9-yl]ethanone
CID 14710394
4-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
CID 71128659
2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
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CID 155405332

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The IUPAC name of (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole (CID 172643279) is (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole.
What is the SMILES notation for (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The canonical SMILES for (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is FC(F)=C(c1ccccc1)N1c2ccccc2[C@@H]2[C@H]1[C@@]2(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
The InChIKey is VTOBJXJYZJBOIK-NWSQWKLXSA-N. The full InChI is InChI=1S/C24H16F5N/c25-22(26)20(15-9-3-1-4-10-15)30-18-14-8-7-13-17(18)19-21(30)23(19,24(27,28)29)16-11-5-2-6-12-16/h1-14,19,21H/t19-,21+,23+/m1/s1.
What are the key properties of (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole?
(1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole has a molecular weight of 413.39 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,6bS)-2-(2,2-difluoro-1-phenylethenyl)-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole is sourced from PubChem (CID 172643279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).