2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

C18H15ClFN — CID 102863401

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2cccc(Cl)c2F)CCc2ccccc2C1
InChIInChI=1S/C18H15ClFN/c19-16-7-3-6-15(17(16)20)11-18(12-21)9-8-13-4-1-2-5-14(13)10-18/h1-7H,8-11H2
InChIKeyBAZQTDYJGZTOEO-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.72
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 102863401) has the molecular formula C18H15ClFN and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID102863401
Molecular FormulaC18H15ClFN
Molecular Weight299.78 g/mol
Exact Mass299.09
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2cccc(Cl)c2F)CCc2ccccc2C1
InChIInChI=1S/C18H15ClFN/c19-16-7-3-6-15(17(16)20)11-18(12-21)9-8-13-4-1-2-5-14(13)10-18/h1-7H,8-11H2
InChIKeyBAZQTDYJGZTOEO-UHFFFAOYSA-N
XLogP4.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 115984545
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 114861522
2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406711
2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65408631
2-(3-chloropropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 83261182
1-[(3-chloro-2-fluorophenyl)methyl]cyclopropan-1-ol
CID 117289578
7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile
CID 58197710
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
4-[(2-chlorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 140766669
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406904
4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65377047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 102863401) is 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(Cc2cccc(Cl)c2F)CCc2ccccc2C1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is BAZQTDYJGZTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN/c19-16-7-3-6-15(17(16)20)11-18(12-21)9-8-13-4-1-2-5-14(13)10-18/h1-7H,8-11H2.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 299.78 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 102863401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).