N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine

C13H16ClF2NOS — CID 115676105

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1CCCSC1
InChIInChI=1S/C13H16ClF2NOS/c14-10-3-4-12(18-13(15)16)9(6-10)7-17-11-2-1-5-19-8-11/h3-4,6,11,13,17H,1-2,5,7-8H2
InChIKeyGLXDAKJGVPASAU-UHFFFAOYSA-N
MW307.79 g/mol
LogP3.93
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine (PubChem CID 115676105) has the molecular formula C13H16ClF2NOS and a molecular weight of 307.79 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
PubChem CID115676105
Molecular FormulaC13H16ClF2NOS
Molecular Weight307.79 g/mol
Exact Mass307.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1CCCSC1
InChIInChI=1S/C13H16ClF2NOS/c14-10-3-4-12(18-13(15)16)9(6-10)7-17-11-2-1-5-19-8-11/h3-4,6,11,13,17H,1-2,5,7-8H2
InChIKeyGLXDAKJGVPASAU-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine
CID 115615579
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]cyclohexan-1-ol
CID 43792265
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylcyclohexan-1-amine
CID 43433759
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine
CID 115625880
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
CID 103701509
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
CID 103707744
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 62349799
N-[3-(difluoromethoxy)-4-methoxyphenyl]thian-3-amine
CID 55129736
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 115672955
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920229

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine (CID 115676105) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine is FC(F)Oc1ccc(Cl)cc1CNC1CCCSC1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine?
The InChIKey is GLXDAKJGVPASAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NOS/c14-10-3-4-12(18-13(15)16)9(6-10)7-17-11-2-1-5-19-8-11/h3-4,6,11,13,17H,1-2,5,7-8H2.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine has a molecular weight of 307.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine is sourced from PubChem (CID 115676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).