3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine

C11H13ClFNO2S — CID 114861676

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyNTJKQSGPPOJZDD-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.54
Rot. Bonds2

About 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine

3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 114861676) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID114861676
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESNC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2
InChIKeyNTJKQSGPPOJZDD-UHFFFAOYSA-N
XLogP1.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 115338085
1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-amine
CID 114853412
3-[(3,4-difluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 82934572
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 114861533
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114853407
4-[(4-chloro-2-fluorophenyl)methyl]oxepan-4-amine
CID 114853535
1-[(4-chloro-2-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114853406
[1-[(4-chloro-2-fluorophenyl)methyl]cycloheptyl]methanamine
CID 114861566
4-chloro-1-[[1-(chloromethyl)cyclopentyl]methyl]-2-fluorobenzene
CID 114861894
4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
CID 91658712
1-[(4-chloro-2-fluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-amine
CID 107450124
1-[(4-chloro-2-fluorophenyl)methyl]cyclobutan-1-ol
CID 114852385

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine (CID 114861676) is 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine is NC1(Cc2ccc(Cl)cc2F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NTJKQSGPPOJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c12-9-2-1-8(10(13)5-9)6-11(14)3-4-17(15,16)7-11/h1-2,5H,3-4,6-7,14H2.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine?
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 277.75 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 114861676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).