1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole

C20H16F3N — CID 163282297

IUPAC1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
SMILESCC1CN(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C20H16F3N/c1-13-12-24(16-9-7-15(8-10-16)20(21,22)23)18-11-6-14-4-2-3-5-17(14)19(13)18/h2-11,13H,12H2,1H3
InChIKeyDELRQHXDHDEGEJ-UHFFFAOYSA-N
MW327.35 g/mol
LogP6.11
Rot. Bonds1

About 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole

1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole (PubChem CID 163282297) has the molecular formula C20H16F3N and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole.

Molecular Properties

Compound Name1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
PubChem CID163282297
Molecular FormulaC20H16F3N
Molecular Weight327.35 g/mol
Exact Mass327.12
IUPAC Name1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
SMILESCC1CN(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3c21
InChIInChI=1S/C20H16F3N/c1-13-12-24(16-9-7-15(8-10-16)20(21,22)23)18-11-6-14-4-2-3-5-17(14)19(13)18/h2-11,13H,12H2,1H3
InChIKeyDELRQHXDHDEGEJ-UHFFFAOYSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.35
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
CID 172543042
1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide;hydrochloride
CID 155408480
N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 77137819
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]morpholine
CID 171714626
N-[[6-phenylmethoxy-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]acetamide
CID 172543228
1,3-dimethyl-6-(trifluoromethyl)-1,2-dihydrobenzo[e]indole
CID 163282328
1-[5-benzyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylmethanamine
CID 163236000
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
2-methylidene-1-[4-(trifluoromethyl)phenyl]-1H-benzo[e][1]benzofuran
CID 132583802
5-methyl-1-naphthalen-1-yl-1,3-diazinane-2,4-dione
CID 13086234
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole?
The IUPAC name of 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole (CID 163282297) is 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole.
What is the SMILES notation for 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole?
The canonical SMILES for 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole is CC1CN(c2ccc(C(F)(F)F)cc2)c2ccc3ccccc3c21.
What is the InChIKey of 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole?
The InChIKey is DELRQHXDHDEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N/c1-13-12-24(16-9-7-15(8-10-16)20(21,22)23)18-11-6-14-4-2-3-5-17(14)19(13)18/h2-11,13H,12H2,1H3.
What are the key properties of 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole?
1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole has a molecular weight of 327.35 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole is sourced from PubChem (CID 163282297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).