7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid

C12H14FNO2 — CID 82579811

IUPAC7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1(C)CNC(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C12H14FNO2/c1-12(2)6-14-10(11(15)16)8-5-7(13)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3,(H,15,16)
InChIKeyLQZVOCRKPWRHRZ-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.83
Rot. Bonds1

About 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid

7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 82579811) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID82579811
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC1(C)CNC(C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C12H14FNO2/c1-12(2)6-14-10(11(15)16)8-5-7(13)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3,(H,15,16)
InChIKeyLQZVOCRKPWRHRZ-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 96722457
7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 66523703
(1R)-6-fluoro-3,3-dimethyl-1,2-dihydroinden-1-ol
CID 79837861
7-fluoro-2-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 115026714
10-fluoro-7,7-dimethyl-2,3,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 82026816
cis-(1R,2S)-2-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 94256560
2-(5-fluoro-2-methoxyphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 82114871
1-[5-fluoro-2-(4-methylpiperidin-4-yl)phenyl]ethanone
CID 156796071
3-(2,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 79337990
(2,5-difluorophenyl)-(3-methylazetidin-3-yl)methanone
CID 131003049
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid (CID 82579811) is 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid is CC1(C)CNC(C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is LQZVOCRKPWRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(2)6-14-10(11(15)16)8-5-7(13)3-4-9(8)12/h3-5,10,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid?
7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 223.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 82579811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).