N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine

C13H18ClF2NO — CID 43234453

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H18ClF2NO/c1-9(2)5-6-17-8-10-7-11(14)3-4-12(10)18-13(15)16/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeyWEFWWDSJMVEGSA-UHFFFAOYSA-N
MW277.74 g/mol
LogP4.08
Rot. Bonds7

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine (PubChem CID 43234453) 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]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
PubChem CID43234453
Molecular FormulaC13H18ClF2NO
Molecular Weight277.74 g/mol
Exact Mass277.10
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H18ClF2NO/c1-9(2)5-6-17-8-10-7-11(14)3-4-12(10)18-13(15)16/h3-4,7,9,13,17H,5-6,8H2,1-2H3
InChIKeyWEFWWDSJMVEGSA-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

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
2-but-3-enoxy-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 103854557
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 43425059
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715328

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine (CID 43234453) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is WEFWWDSJMVEGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO/c1-9(2)5-6-17-8-10-7-11(14)3-4-12(10)18-13(15)16/h3-4,7,9,13,17H,5-6,8H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-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]-3-methylbutan-1-amine is sourced from PubChem (CID 43234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).