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

C18H15ClFN — CID 114861522

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCc2ccccc2C1
InChIInChI=1S/C18H15ClFN/c19-16-6-5-15(17(20)9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2
InChIKeyXADWWUMBHBRAKB-UHFFFAOYSA-N
MW299.78 g/mol
LogP4.72
Rot. Bonds2

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

2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 114861522) has the molecular formula C18H15ClFN and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID114861522
Molecular FormulaC18H15ClFN
Molecular Weight299.78 g/mol
Exact Mass299.09
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2F)CCc2ccccc2C1
InChIInChI=1S/C18H15ClFN/c19-16-6-5-15(17(20)9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2
InChIKeyXADWWUMBHBRAKB-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-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65406711
2-[(2-chloro-3-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 115984545
7-[(4-chloro-2-iodophenyl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulene-7-carbonitrile
CID 58197710
2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 102863401
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 114851797
4-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carbonitrile;hydrochloride
CID 155344158
2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 65408631
1-[(4-chloro-2-fluorophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114853430
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 114861533
2-[(3,4-difluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 82935570
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
5-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 114853405

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 114861522) is 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(Cc2ccc(Cl)cc2F)CCc2ccccc2C1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is XADWWUMBHBRAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN/c19-16-6-5-15(17(20)9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[(4-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-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 114861522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).