3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile

C17H13BrFNO — CID 65408219

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2F)COc2ccccc2C1
InChIInChI=1S/C17H13BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-9,11H2
InChIKeyOBSKEQDNWKTFQD-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.28
Rot. Bonds2

About 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile

3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 65408219) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID65408219
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2F)COc2ccccc2C1
InChIInChI=1S/C17H13BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-9,11H2
InChIKeyOBSKEQDNWKTFQD-UHFFFAOYSA-N
XLogP4.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methoxyphenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408987
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
3-ethyl-2,4-dihydrochromene-3-carbonitrile
CID 65409375
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465
3-(2-chloroethyl)-2,4-dihydrochromene-3-carbonitrile
CID 83261180
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 114861522
3-[2-(2-hydroxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 114277457
3-(3-ethylsulfanylpropyl)-2,4-dihydrochromene-3-carbonitrile
CID 113474696
3-[2-(2-methoxyethoxy)ethyl]-2,4-dihydrochromene-3-carbonitrile
CID 65407838
3-amino-2,4-dihydrochromene-3-carbonitrile;hydrochloride
CID 122164502
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389915
1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile (CID 65408219) is 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile is N#CC1(Cc2ccc(Br)cc2F)COc2ccccc2C1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is OBSKEQDNWKTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-14-6-5-12(15(19)7-14)8-17(10-20)9-13-3-1-2-4-16(13)21-11-17/h1-7H,8-9,11H2.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile?
3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 346.20 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 65408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).