3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline

C14H12BrF2NO — CID 116840004

IUPAC3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline
SMILESCOc1ccc(C(F)(F)c2cccc(N)c2)cc1Br
InChIInChI=1S/C14H12BrF2NO/c1-19-13-6-5-10(8-12(13)15)14(16,17)9-3-2-4-11(18)7-9/h2-8H,18H2,1H3
InChIKeyVFHNSABMCRAEJG-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.18
Rot. Bonds3

About 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline

3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline (PubChem CID 116840004) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline
PubChem CID116840004
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline
SMILESCOc1ccc(C(F)(F)c2cccc(N)c2)cc1Br
InChIInChI=1S/C14H12BrF2NO/c1-19-13-6-5-10(8-12(13)15)14(16,17)9-3-2-4-11(18)7-9/h2-8H,18H2,1H3
InChIKeyVFHNSABMCRAEJG-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.18
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

2-Methoxy-5-[1-(3,4,5-trifluorophenyl)ethenyl]aniline
CID 145951261
4'-Methoxy(1,1'-biphenyl)-3-amine
CID 2759563
2-(4-Bromophenoxy)-5-(trifluoromethyl)aniline
CID 2392304
4'-Trifluoromethoxy-biphenyl-3-ylamine
CID 2760726
3-Bromo-4-methoxy-5-methylaniline
CID 53216224
4-Fluoro-3-(4-methoxyphenyl)aniline
CID 21760268
3-Bromo-4-(4-(trifluoromethyl)phenoxy)aniline
CID 61719071
(E)-3-(3-bromo-4-methoxyphenyl)-N-(3-(trifluoromethyl)phenyl)acrylamide
CID 1183445
2-(4-Methoxyphenyl)-5-(trifluoromethyl)aniline;hydrochloride
CID 17834903
2-(4-Methoxyphenyl)-5-(trifluoromethyl)aniline
CID 17834904
4'-Difluoromethoxy-biphenyl-4-ylamine
CID 18444660
5-Fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 18794484

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline (CID 116840004) is 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline is COc1ccc(C(F)(F)c2cccc(N)c2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline?
The InChIKey is VFHNSABMCRAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-19-13-6-5-10(8-12(13)15)14(16,17)9-3-2-4-11(18)7-9/h2-8H,18H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline?
3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline has a molecular weight of 328.16 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)-difluoromethyl]aniline is sourced from PubChem (CID 116840004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).