3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

C12H11ClFNS — CID 961610

IUPAC3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-9-2-3-11(14)10(13)6-9/h2-6,15H,7H2,1H3
InChIKeyNNZXKZMBCLQZLN-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 961610) has the molecular formula C12H11ClFNS and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID961610
Molecular FormulaC12H11ClFNS
Molecular Weight255.75 g/mol
Exact Mass255.03
IUPAC Name3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-9-2-3-11(14)10(13)6-9/h2-6,15H,7H2,1H3
InChIKeyNNZXKZMBCLQZLN-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
2-chloro-1-N,1-N-dimethyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 54865344
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 107572996
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
3,5-dichloro-N-[(3-methylthiophen-2-yl)methyl]pyridin-2-amine
CID 112726147
N-[2-methyl-5-[(3-methylthiophen-2-yl)methylamino]phenyl]acetamide
CID 43735899
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 55119114

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 961610) is 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is NNZXKZMBCLQZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-9-2-3-11(14)10(13)6-9/h2-6,15H,7H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 255.75 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 961610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).