1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene

C17H9BrF3NO3 — CID 151218252

IUPAC1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene
SMILESO=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F
InChIInChI=1S/C17H9BrF3NO3/c18-16-12-4-2-1-3-10(12)5-8-15(16)25-11-6-7-14(22(23)24)13(9-11)17(19,20)21/h1-9H
InChIKeyNLSKLDNOXAUKRB-UHFFFAOYSA-N
MW412.16 g/mol
LogP6.32
Rot. Bonds3

About 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene

1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene (PubChem CID 151218252) has the molecular formula C17H9BrF3NO3 and a molecular weight of 412.16 g/mol. Its IUPAC name is 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene
PubChem CID151218252
Molecular FormulaC17H9BrF3NO3
Molecular Weight412.16 g/mol
Exact Mass410.97
IUPAC Name1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene
SMILESO=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F
InChIInChI=1S/C17H9BrF3NO3/c18-16-12-4-2-1-3-10(12)5-8-15(16)25-11-6-7-14(22(23)24)13(9-11)17(19,20)21/h1-9H
InChIKeyNLSKLDNOXAUKRB-UHFFFAOYSA-N
XLogP6.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.16
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CID 7019364
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
2-(1-bromonaphthalen-2-yl)oxy-5-nitropyrimidine
CID 61147517
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
5-naphthalen-2-yloxy-8-nitroisoquinoline
CID 32678041
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
CID 170552339

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene?
The IUPAC name of 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene (CID 151218252) is 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene.
What is the SMILES notation for 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene?
The canonical SMILES for 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene is O=[N+]([O-])c1ccc(Oc2ccc3ccccc3c2Br)cc1C(F)(F)F.
What is the InChIKey of 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene?
The InChIKey is NLSKLDNOXAUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO3/c18-16-12-4-2-1-3-10(12)5-8-15(16)25-11-6-7-14(22(23)24)13(9-11)17(19,20)21/h1-9H.
What are the key properties of 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene?
1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene has a molecular weight of 412.16 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene is sourced from PubChem (CID 151218252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).