N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine

C15H21ClFNO2S — CID 115337034

IUPACN-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-6-18-15(12-5-7-21(19,20)10-12)8-11-3-4-13(17)9-14(11)16/h3-4,9,12,15,18H,2,5-8,10H2,1H3
InChIKeyKVBUQVOTPQIXPP-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.82
Rot. Bonds6

About N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (PubChem CID 115337034) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
PubChem CID115337034
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC NameN-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClFNO2S/c1-2-6-18-15(12-5-7-21(19,20)10-12)8-11-3-4-13(17)9-14(11)16/h3-4,9,12,15,18H,2,5-8,10H2,1H3
InChIKeyKVBUQVOTPQIXPP-UHFFFAOYSA-N
XLogP2.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-chloro-4-fluorophenyl)-1-cyclopropylethyl]propan-1-amine
CID 55095503
N-[2-(2-chloro-4-fluorophenyl)-1-cycloheptylethyl]propan-1-amine
CID 65399267
2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 65020242
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
3-[1-chloro-3-(2-chloro-4-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033743
N-[1-(7-bicyclo[4.1.0]heptanyl)-2-(2-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 115840407
N-[2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107188252
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 115840490
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine (CID 115337034) is N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
The InChIKey is KVBUQVOTPQIXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-2-6-18-15(12-5-7-21(19,20)10-12)8-11-3-4-13(17)9-14(11)16/h3-4,9,12,15,18H,2,5-8,10H2,1H3.
What are the key properties of N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine has a molecular weight of 333.86 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115337034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).