N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine

C14H18ClF2NOS — CID 115625880

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine
SMILESFC(F)Oc1ccc(Cl)cc1CNCC1CCSCC1
InChIInChI=1S/C14H18ClF2NOS/c15-12-1-2-13(19-14(16)17)11(7-12)9-18-8-10-3-5-20-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2
InChIKeyJLEPLOMUNICBCT-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.17
Rot. Bonds6

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine (PubChem CID 115625880) has the molecular formula C14H18ClF2NOS and a molecular weight of 321.82 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine
PubChem CID115625880
Molecular FormulaC14H18ClF2NOS
Molecular Weight321.82 g/mol
Exact Mass321.08
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine
SMILESFC(F)Oc1ccc(Cl)cc1CNCC1CCSCC1
InChIInChI=1S/C14H18ClF2NOS/c15-12-1-2-13(19-14(16)17)11(7-12)9-18-8-10-3-5-20-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2
InChIKeyJLEPLOMUNICBCT-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-4-yl)methanamine
CID 62349799
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-4-amine
CID 115615579
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
CID 115676105
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]cyclohexan-1-ol
CID 43792265
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
1-(4-bromothiophen-2-yl)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]methanamine
CID 60956586

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine (CID 115625880) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine is FC(F)Oc1ccc(Cl)cc1CNCC1CCSCC1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine?
The InChIKey is JLEPLOMUNICBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NOS/c15-12-1-2-13(19-14(16)17)11(7-12)9-18-8-10-3-5-20-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(thian-4-yl)methanamine has a molecular weight of 321.82 g/mol, XLogP of 4.17, 6 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]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 115625880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).