2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine

C13H12BrF3N2OS — CID 63594437

IUPAC2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H12BrF3N2OS/c1-19(5-7-2-12(14)21-6-7)10-4-11(20-13(16)17)8(15)3-9(10)18/h2-4,6,13H,5,18H2,1H3
InChIKeyBAWIGZZFKCMUKP-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.47
Rot. Bonds5

About 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine

2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 63594437) has the molecular formula C13H12BrF3N2OS and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID63594437
Molecular FormulaC13H12BrF3N2OS
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H12BrF3N2OS/c1-19(5-7-2-12(14)21-6-7)10-4-11(20-13(16)17)8(15)3-9(10)18/h2-4,6,13H,5,18H2,1H3
InChIKeyBAWIGZZFKCMUKP-UHFFFAOYSA-N
XLogP4.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425
4-fluoro-1-N-methyl-5-propan-2-yloxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63593111
1-N-benzyl-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592554
1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine
CID 63594095
3-[2-amino-5-(difluoromethoxy)-4-fluoro-N-methylanilino]-N,2-dimethylpropanamide
CID 106914404
4-(difluoromethoxy)-2-N-ethyl-5-fluoro-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 63593671
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
4-(difluoromethoxy)-5-fluoro-2-N-propan-2-yl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 63592611
4-ethoxy-5-fluoro-2-N-[(4-fluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 63592864
1-N-(2,2-dimethylpropyl)-4-fluoro-1-N-methyl-5-propan-2-yloxybenzene-1,2-diamine
CID 63592276

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 63594437) is 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine is CN(Cc1csc(Br)c1)c1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is BAWIGZZFKCMUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2OS/c1-19(5-7-2-12(14)21-6-7)10-4-11(20-13(16)17)8(15)3-9(10)18/h2-4,6,13H,5,18H2,1H3.
What are the key properties of 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine?
2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 381.22 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 63594437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).