3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

C13H13ClFNS — CID 63992819

IUPAC3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c1-8-5-6-17-13(8)9(2)16-10-3-4-12(15)11(14)7-10/h3-7,9,16H,1-2H3
InChIKeyOVVLPPFZKXVVHR-UHFFFAOYSA-N
MW269.77 g/mol
LogP5.02
Rot. Bonds3

About 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline

3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (PubChem CID 63992819) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
PubChem CID63992819
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
SMILESCc1ccsc1C(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNS/c1-8-5-6-17-13(8)9(2)16-10-3-4-12(15)11(14)7-10/h3-7,9,16H,1-2H3
InChIKeyOVVLPPFZKXVVHR-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dichloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 83077042
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
N-[1-(3-bromothiophen-2-yl)ethyl]-3-chloro-4-methylaniline
CID 43757455
3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
CID 63993464
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421
4-(difluoromethylsulfanyl)-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993026
4-chloro-1-N,1-N-dimethyl-2-N-[1-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 63992277

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline (CID 63992819) is 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline is Cc1ccsc1C(C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
The InChIKey is OVVLPPFZKXVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-8-5-6-17-13(8)9(2)16-10-3-4-12(15)11(14)7-10/h3-7,9,16H,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline?
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline has a molecular weight of 269.77 g/mol, XLogP of 5.02, 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-[1-(3-methylthiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 63992819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).