4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline

C13H13ClFNS — CID 43527733

IUPAC4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1ccc(CCl)cc1F
InChIInChI=1S/C13H13ClFNS/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h2-7H,8-9H2,1H3
InChIKeyMIAVLYAIXVLOIJ-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.26
Rot. Bonds4

About 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline

4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline (PubChem CID 43527733) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
PubChem CID43527733
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
SMILESCN(Cc1cccs1)c1ccc(CCl)cc1F
InChIInChI=1S/C13H13ClFNS/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h2-7H,8-9H2,1H3
InChIKeyMIAVLYAIXVLOIJ-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63059851
4-(aminomethyl)-2-chloro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 63088341
3-fluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 43658312
4-(bromomethyl)-N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 107081323
2-chloro-4-(chloromethyl)-N-ethyl-N-(thiophen-2-ylmethyl)aniline
CID 81152269
4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
CID 22072566
2,3-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 107933368
4-(chloromethyl)-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 54944105
4-(chloromethyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 102704190
N-[(3,4-difluorophenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 78815768
2-iodo-1-N-methyl-1-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 66092918
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 63009826

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline (CID 43527733) is 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline is CN(Cc1cccs1)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is MIAVLYAIXVLOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-16(9-11-3-2-6-17-11)13-5-4-10(8-14)7-12(13)15/h2-7H,8-9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline?
4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 269.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 43527733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).