N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine

C13H19F2NOS — CID 115604390

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-10(18-2)7-8-16-9-11-3-5-12(6-4-11)17-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyVOBDEPJDNNJSLK-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.52
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604390) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604390
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H19F2NOS/c1-10(18-2)7-8-16-9-11-3-5-12(6-4-11)17-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyVOBDEPJDNNJSLK-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115604278
N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine
CID 78910455
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604448
1-N-[[4-(difluoromethoxy)phenyl]methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205421
N-[(6-methoxy-3-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 114936928
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methylprop-2-en-1-amine
CID 115574779
5-[[4-(difluoromethoxy)phenyl]methylamino]pentanamide
CID 106234184
1-[4-(difluoromethoxy)phenyl]-N-[(3,4-difluorophenyl)methyl]methanamine
CID 28678045
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)propan-1-amine
CID 5032799
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine (CID 115604390) is N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is VOBDEPJDNNJSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-10(18-2)7-8-16-9-11-3-5-12(6-4-11)17-13(14)15/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).