6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride

C32H31ClF5NO2 — CID 169004063

IUPAC6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CCCC(c1c(F)cc(F)cc1C(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C32H30F5NO2.ClH/c33-11-2-12-38-17-20(18-38)13-19-5-7-21(8-6-19)29-25-10-9-23(32(39)40)14-22(25)3-1-4-26(29)30-27(31(36)37)15-24(34)16-28(30)35;/h5-10,14-16,20,31H,1-4,11-13,17-18H2,(H,39,40);1H
InChIKeyJFRSCMDAGIHMJP-UHFFFAOYSA-N
MW592.05 g/mol
LogP8.15
Rot. Bonds9

About 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride

6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (PubChem CID 169004063) has the molecular formula C32H31ClF5NO2 and a molecular weight of 592.05 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
PubChem CID169004063
Molecular FormulaC32H31ClF5NO2
Molecular Weight592.05 g/mol
Exact Mass591.20
IUPAC Name6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)CCCC(c1c(F)cc(F)cc1C(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIInChI=1S/C32H30F5NO2.ClH/c33-11-2-12-38-17-20(18-38)13-19-5-7-21(8-6-19)29-25-10-9-23(32(39)40)14-22(25)3-1-4-26(29)30-27(31(36)37)15-24(34)16-28(30)35;/h5-10,14-16,20,31H,1-4,11-13,17-18H2,(H,39,40);1H
InChIKeyJFRSCMDAGIHMJP-UHFFFAOYSA-N
XLogP8.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride (CID 169004063) is 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)CCCC(c1c(F)cc(F)cc1C(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1.
What is the InChIKey of 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?
The InChIKey is JFRSCMDAGIHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5NO2.ClH/c33-11-2-12-38-17-20(18-38)13-19-5-7-21(8-6-19)29-25-10-9-23(32(39)40)14-22(25)3-1-4-26(29)30-27(31(36)37)15-24(34)16-28(30)35;/h5-10,14-16,20,31H,1-4,11-13,17-18H2,(H,39,40);1H.
What are the key properties of 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride?
6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride has a molecular weight of 592.05 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-4,6-difluorophenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 169004063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).