3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline

C13H13BrClF2N3O — CID 66134194

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCn1cncc1CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C13H13BrClF2N3O/c1-2-20-7-18-5-9(20)6-19-11-4-8(15)3-10(14)12(11)21-13(16)17/h3-5,7,13,19H,2,6H2,1H3
InChIKeyKVOXPWRRQJNUAS-UHFFFAOYSA-N
MW380.62 g/mol
LogP4.53
Rot. Bonds6

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline (PubChem CID 66134194) has the molecular formula C13H13BrClF2N3O and a molecular weight of 380.62 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
PubChem CID66134194
Molecular FormulaC13H13BrClF2N3O
Molecular Weight380.62 g/mol
Exact Mass378.99
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCn1cncc1CNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C13H13BrClF2N3O/c1-2-20-7-18-5-9(20)6-19-11-4-8(15)3-10(14)12(11)21-13(16)17/h3-5,7,13,19H,2,6H2,1H3
InChIKeyKVOXPWRRQJNUAS-UHFFFAOYSA-N
XLogP4.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62357422
3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
CID 43691032
3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
CID 81411115
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43691103
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
2-[[3-bromo-5-chloro-2-(difluoromethoxy)anilino]methyl]thiophen-3-amine
CID 66386541
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
CID 83076377
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
CID 43782728
6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 114050656
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66133375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline (CID 66134194) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline is CCn1cncc1CNc1cc(Cl)cc(Br)c1OC(F)F.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The InChIKey is KVOXPWRRQJNUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClF2N3O/c1-2-20-7-18-5-9(20)6-19-11-4-8(15)3-10(14)12(11)21-13(16)17/h3-5,7,13,19H,2,6H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline has a molecular weight of 380.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66134194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).