3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C11H9ClFN — CID 177336776

IUPAC3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1CCCC2
InChIInChI=1S/C11H9ClFN/c12-10-5-7-3-1-2-4-8(7)9(6-14)11(10)13/h5H,1-4H2
InChIKeyXVVIGCKTPSRQHA-UHFFFAOYSA-N
MW209.65 g/mol
LogP3.23
Rot. Bonds

About 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 177336776) has the molecular formula C11H9ClFN and a molecular weight of 209.65 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID177336776
Molecular FormulaC11H9ClFN
Molecular Weight209.65 g/mol
Exact Mass209.04
IUPAC Name3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1CCCC2
InChIInChI=1S/C11H9ClFN/c12-10-5-7-3-1-2-4-8(7)9(6-14)11(10)13/h5H,1-4H2
InChIKeyXVVIGCKTPSRQHA-UHFFFAOYSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.65
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-chloro-6-fluoro-3,4-dihydro-2H-thiochromene-5-carbonitrile
CID 177336858
3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 117383063
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
2-(2,3-dihydro-1H-inden-4-yl)-3-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 175845223
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
3-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 13481189
3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
CID 117280912
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 86018923
5-(3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-thiazolidine-2,4-dione
CID 177336845
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
CID 119054196

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 177336776) is 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is N#Cc1c(F)c(Cl)cc2c1CCCC2.
What is the InChIKey of 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is XVVIGCKTPSRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN/c12-10-5-7-3-1-2-4-8(7)9(6-14)11(10)13/h5H,1-4H2.
What are the key properties of 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 209.65 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 177336776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).