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

C12H15ClFNS — CID 115732355

IUPACN-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
SMILESFc1ccc(CNC2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c13-12-7-10(14)2-1-9(12)8-15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyPKCLNLXDEXFPKH-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.46
Rot. Bonds3

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

N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine (PubChem CID 115732355) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
PubChem CID115732355
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
SMILESFc1ccc(CNC2CCSCC2)c(Cl)c1
InChIInChI=1S/C12H15ClFNS/c13-12-7-10(14)2-1-9(12)8-15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyPKCLNLXDEXFPKH-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115732712
3-chloro-4-[(thian-4-ylamino)methyl]benzamide
CID 102665132
N-(2-chloro-4-fluorophenyl)thian-4-amine
CID 43511380
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
N-[[1-[(2-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
CID 55048857
2-[(2-chloro-4-fluorophenyl)methylamino]cyclohexan-1-ol
CID 62359472
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
N-[[2-(2-chloro-4-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 115504969
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
2-[(cyclobutylamino)methyl]-5-fluorophenol
CID 117220815

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine (CID 115732355) is N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine is Fc1ccc(CNC2CCSCC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine?
The InChIKey is PKCLNLXDEXFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c13-12-7-10(14)2-1-9(12)8-15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6,8H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine?
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine is sourced from PubChem (CID 115732355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).