N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline

C12H10BrF2NOS — CID 43699084

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H10BrF2NOS/c13-11-4-8(7-18-11)6-16-9-2-1-3-10(5-9)17-12(14)15/h1-5,7,12,16H,6H2
InChIKeyVPIWOKOACJQENO-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.72
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline

N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline (PubChem CID 43699084) has the molecular formula C12H10BrF2NOS and a molecular weight of 334.19 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
PubChem CID43699084
Molecular FormulaC12H10BrF2NOS
Molecular Weight334.19 g/mol
Exact Mass332.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
SMILESFC(F)Oc1cccc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H10BrF2NOS/c13-11-4-8(7-18-11)6-16-9-2-1-3-10(5-9)17-12(14)15/h1-5,7,12,16H,6H2
InChIKeyVPIWOKOACJQENO-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-methoxyaniline
CID 43646990
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
3-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115633699
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271
3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711
N-(1-benzothiophen-3-ylmethyl)-3-(difluoromethoxy)aniline
CID 60981344
3-[(5-bromothiophen-3-yl)methylamino]benzonitrile
CID 43646973
3-(difluoromethoxy)-N-(2-methylpropyl)aniline
CID 43698814
N-[(3-chloro-4-fluorophenyl)methyl]-3-(difluoromethoxy)aniline
CID 81145113
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline (CID 43699084) is N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline is FC(F)Oc1cccc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline?
The InChIKey is VPIWOKOACJQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NOS/c13-11-4-8(7-18-11)6-16-9-2-1-3-10(5-9)17-12(14)15/h1-5,7,12,16H,6H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline?
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline has a molecular weight of 334.19 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline is sourced from PubChem (CID 43699084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).