N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine

C13H16ClF2NOS — CID 115615579

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1CCSCC1
InChIInChI=1S/C13H16ClF2NOS/c14-10-1-2-12(18-13(15)16)9(7-10)8-17-11-3-5-19-6-4-11/h1-2,7,11,13,17H,3-6,8H2
InChIKeyDTDOOXHPSRQWCP-UHFFFAOYSA-N
MW307.79 g/mol
LogP3.93
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine (PubChem CID 115615579) 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-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine
PubChem CID115615579
Molecular FormulaC13H16ClF2NOS
Molecular Weight307.79 g/mol
Exact Mass307.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1CCSCC1
InChIInChI=1S/C13H16ClF2NOS/c14-10-1-2-12(18-13(15)16)9(7-10)8-17-11-3-5-19-6-4-11/h1-2,7,11,13,17H,3-6,8H2
InChIKeyDTDOOXHPSRQWCP-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-3-amine
CID 115676105
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine
CID 115625880
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
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 62349799
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 115672955
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 103933846
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine (CID 115615579) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine is FC(F)Oc1ccc(Cl)cc1CNC1CCSCC1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine?
The InChIKey is DTDOOXHPSRQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NOS/c14-10-1-2-12(18-13(15)16)9(7-10)8-17-11-3-5-19-6-4-11/h1-2,7,11,13,17H,3-6,8H2.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-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-4-amine is sourced from PubChem (CID 115615579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).