N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine

C13H18ClF2NO — CID 62693915

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H18ClF2NO/c1-3-9(2)7-17-8-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,9,13,17H,3,7-8H2,1-2H3
InChIKeyXUUYGMHQHQTFCF-UHFFFAOYSA-N
MW277.74 g/mol
LogP4.08
Rot. Bonds7

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine (PubChem CID 62693915) has the molecular formula C13H18ClF2NO and a molecular weight of 277.74 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
PubChem CID62693915
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H18ClF2NO/c1-3-9(2)7-17-8-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,9,13,17H,3,7-8H2,1-2H3
InChIKeyXUUYGMHQHQTFCF-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine with MolForge

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine
CID 43778017
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991542

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine (CID 62693915) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine is CCC(C)CNCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine?
The InChIKey is XUUYGMHQHQTFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-3-9(2)7-17-8-10-6-11(14)4-5-12(10)18-13(15)16/h4-6,9,13,17H,3,7-8H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine has a molecular weight of 277.74 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 62693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).