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

C18H17BrClF — CID 66049640

IUPAC4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene
SMILESFc1ccc(CC2(CBr)CCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C18H17BrClF/c19-12-18(11-14-7-8-15(21)10-17(14)20)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10H,3,5,9,11-12H2
InChIKeyOQCNRSDUJFKQGX-UHFFFAOYSA-N
MW367.69 g/mol
LogP5.69
Rot. Bonds3

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

4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene (PubChem CID 66049640) has the molecular formula C18H17BrClF and a molecular weight of 367.69 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene
PubChem CID66049640
Molecular FormulaC18H17BrClF
Molecular Weight367.69 g/mol
Exact Mass366.02
IUPAC Name4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene
SMILESFc1ccc(CC2(CBr)CCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C18H17BrClF/c19-12-18(11-14-7-8-15(21)10-17(14)20)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10H,3,5,9,11-12H2
InChIKeyOQCNRSDUJFKQGX-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-4-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 107310805
4-(bromomethyl)-4-[(3,4-dichlorophenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 66049410
4-(chloromethyl)-4-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-naphthalene
CID 66036109
4-[(3-bromo-4-fluorophenyl)methyl]-4-(bromomethyl)-2,3-dihydro-1H-naphthalene
CID 66048537
[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 65318575
1-(2-chloro-5-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 105393720
2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dihydroinden-2-amine
CID 62621053
2-[(2-chloro-4-fluorophenyl)methyl]-1,3-dihydroinden-2-ol
CID 65147155
3-bromo-2-[[1-(bromomethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]thiophene
CID 66049420
[1-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 66058551
[1-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 107897274
[1-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 107894915

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene (CID 66049640) is 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene is Fc1ccc(CC2(CBr)CCCc3ccccc32)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene?
The InChIKey is OQCNRSDUJFKQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF/c19-12-18(11-14-7-8-15(21)10-17(14)20)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10H,3,5,9,11-12H2.
What are the key properties of 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene?
4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene has a molecular weight of 367.69 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 66049640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).