7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid

C17H15ClF3NO5 — CID 167852919

IUPAC7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccco2)Cc2cc(Cl)ccc21
InChIInChI=1S/C15H14ClNO3.C2HF3O2/c16-11-3-4-13-10(6-11)7-17(9-14(13)15(18)19)8-12-2-1-5-20-12;3-2(4,5)1(6)7/h1-6,14H,7-9H2,(H,18,19);(H,6,7)
InChIKeyYINOYEYWNWZNMN-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.75
Rot. Bonds3

About 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid

7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167852919) has the molecular formula C17H15ClF3NO5 and a molecular weight of 405.76 g/mol. Its IUPAC name is 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167852919
Molecular FormulaC17H15ClF3NO5
Molecular Weight405.76 g/mol
Exact Mass405.06
IUPAC Name7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccco2)Cc2cc(Cl)ccc21
InChIInChI=1S/C15H14ClNO3.C2HF3O2/c16-11-3-4-13-10(6-11)7-17(9-14(13)15(18)19)8-12-2-1-5-20-12;3-2(4,5)1(6)7/h1-6,14H,7-9H2,(H,18,19);(H,6,7)
InChIKeyYINOYEYWNWZNMN-UHFFFAOYSA-N
XLogP3.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3S)-1-(furan-2-ylmethyl)-3-phenylazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167831662
[5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155863348
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
6-(furan-2-ylmethyl)-4-(methoxymethyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155829954
3-(furan-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009587
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
N-[7-(furan-2-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155845063
1-[(5aS,8aS)-4-(furan-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155837800
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167852919) is 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CN(Cc2ccco2)Cc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YINOYEYWNWZNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.C2HF3O2/c16-11-3-4-13-10(6-11)7-17(9-14(13)15(18)19)8-12-2-1-5-20-12;3-2(4,5)1(6)7/h1-6,14H,7-9H2,(H,18,19);(H,6,7).
What are the key properties of 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid?
7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 405.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167852919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).