4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile

C17H13BrFNO — CID 65408408

IUPAC4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2cc(F)ccc2Br)CCOc2ccccc21
InChIInChI=1S/C17H13BrFNO/c18-15-6-5-13(19)9-12(15)10-17(11-20)7-8-21-16-4-2-1-3-14(16)17/h1-6,9H,7-8,10H2
InChIKeyMTZNLMDVGMTDEF-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.37
Rot. Bonds2

About 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile

4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 65408408) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID65408408
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2cc(F)ccc2Br)CCOc2ccccc21
InChIInChI=1S/C17H13BrFNO/c18-15-6-5-13(19)9-12(15)10-17(11-20)7-8-21-16-4-2-1-3-14(16)17/h1-6,9H,7-8,10H2
InChIKeyMTZNLMDVGMTDEF-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65415725
4-[(2-bromo-4-fluorophenyl)methyl]-2,3-dihydrochromen-4-amine
CID 65403950
4-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65406679
4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
CID 65407443
4-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrochromene-4-carbonitrile
CID 116627805
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
CID 65409083
1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
4-[(4-fluorophenyl)methyl]-2,3-dihydrochromen-4-amine
CID 65419629
4-(4-bromo-3-fluorophenyl)-2,3-dihydrochromen-4-ol
CID 175981158
2-[(2-bromo-5-fluorophenyl)methyl]-1,3-dihydroinden-2-amine
CID 62621612
2-[(2-bromo-4-fluorophenyl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 65407465

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile (CID 65408408) is 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile is N#CC1(Cc2cc(F)ccc2Br)CCOc2ccccc21.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is MTZNLMDVGMTDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-15-6-5-13(19)9-12(15)10-17(11-20)7-8-21-16-4-2-1-3-14(16)17/h1-6,9H,7-8,10H2.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 346.20 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 65408408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).