4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine

C13H17ClFNS — CID 114850813

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNS/c1-2-16-13-8-17-7-10(13)5-9-3-4-11(14)6-12(9)15/h3-4,6,10,13,16H,2,5,7-8H2,1H3
InChIKeyDMYPJUGWKGMVQA-UHFFFAOYSA-N
MW273.80 g/mol
LogP3.36
Rot. Bonds4

About 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine

4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine (PubChem CID 114850813) has the molecular formula C13H17ClFNS and a molecular weight of 273.80 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine
PubChem CID114850813
Molecular FormulaC13H17ClFNS
Molecular Weight273.80 g/mol
Exact Mass273.08
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H17ClFNS/c1-2-16-13-8-17-7-10(13)5-9-3-4-11(14)6-12(9)15/h3-4,6,10,13,16H,2,5,7-8H2,1H3
InChIKeyDMYPJUGWKGMVQA-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-chloro-2-fluorophenyl)methyl]-N-propylthiolan-3-amine
CID 103047253
4-[(4-chloro-2-fluorophenyl)methyl]thiolan-3-ol
CID 114857897
4-[(2,5-difluorophenyl)methyl]-N-propylthiolan-3-amine
CID 83195690
4-[(2-fluorophenyl)methyl]-N-propylthiolan-3-amine
CID 83196101
N-[[2-[(4-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 114862675
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
2-[(2,5-dichlorophenyl)methyl]-N-ethylcyclopentan-1-amine
CID 65318436
3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane
CID 83191354
N-[[2-[(4-chloro-2-fluorophenyl)methyl]-4-ethylcyclohexyl]methyl]ethanamine
CID 114862740
1-[(4-chloro-2-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
CID 114861684
N-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]thiolan-3-amine
CID 83196309
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine (CID 114850813) is 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine is CCNC1CSCC1Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine?
The InChIKey is DMYPJUGWKGMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNS/c1-2-16-13-8-17-7-10(13)5-9-3-4-11(14)6-12(9)15/h3-4,6,10,13,16H,2,5,7-8H2,1H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine?
4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine has a molecular weight of 273.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine is sourced from PubChem (CID 114850813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).