3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline

C14H10BrClF3NO — CID 63404252

IUPAC3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline
SMILESNc1cc(Cl)cc(Br)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrClF3NO/c15-11-5-10(16)6-12(20)13(11)21-7-8-1-3-9(4-2-8)14(17,18)19/h1-6H,7,20H2
InChIKeyXGIWVBNGOBMRDN-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.28
Rot. Bonds3

About 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline

3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline (PubChem CID 63404252) has the molecular formula C14H10BrClF3NO and a molecular weight of 380.59 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline
PubChem CID63404252
Molecular FormulaC14H10BrClF3NO
Molecular Weight380.59 g/mol
Exact Mass378.96
IUPAC Name3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline
SMILESNc1cc(Cl)cc(Br)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10BrClF3NO/c15-11-5-10(16)6-12(20)13(11)21-7-8-1-3-9(4-2-8)14(17,18)19/h1-6H,7,20H2
InChIKeyXGIWVBNGOBMRDN-UHFFFAOYSA-N
XLogP5.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-chloro-2-[(3,4-dimethoxyphenyl)methoxy]aniline
CID 43379169
3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]aniline
CID 43379204
4-[(2-bromo-4,6-dichlorophenoxy)methyl]aniline
CID 22688171
3-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-chloroaniline
CID 43438663
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-bromo-2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluoroaniline
CID 107877984
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
[3-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanol
CID 63051638
3-bromo-5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 43379351
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
3,5-dibromo-4-[(4-ethylphenyl)methoxy]aniline
CID 63404203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline?
The IUPAC name of 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline (CID 63404252) is 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline is Nc1cc(Cl)cc(Br)c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline?
The InChIKey is XGIWVBNGOBMRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO/c15-11-5-10(16)6-12(20)13(11)21-7-8-1-3-9(4-2-8)14(17,18)19/h1-6H,7,20H2.
What are the key properties of 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline?
3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline has a molecular weight of 380.59 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-[[4-(trifluoromethyl)phenyl]methoxy]aniline is sourced from PubChem (CID 63404252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).