2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid

C14H18ClF2NO3 — CID 43619420

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C14H18ClF2NO3/c1-3-6-14(2,12(19)20)18-8-9-7-10(15)4-5-11(9)21-13(16)17/h4-5,7,13,18H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyQTMKQBHEZQNKOX-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.67
Rot. Bonds8

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid (PubChem CID 43619420) has the molecular formula C14H18ClF2NO3 and a molecular weight of 321.75 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
PubChem CID43619420
Molecular FormulaC14H18ClF2NO3
Molecular Weight321.75 g/mol
Exact Mass321.09
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1cc(Cl)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C14H18ClF2NO3/c1-3-6-14(2,12(19)20)18-8-9-7-10(15)4-5-11(9)21-13(16)17/h4-5,7,13,18H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyQTMKQBHEZQNKOX-UHFFFAOYSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]butanoic acid
CID 64668129
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 43425516
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715328
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 64916884
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-methylpropanamide
CID 61464183
2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120991501

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid (CID 43619420) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1cc(Cl)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid?
The InChIKey is QTMKQBHEZQNKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO3/c1-3-6-14(2,12(19)20)18-8-9-7-10(15)4-5-11(9)21-13(16)17/h4-5,7,13,18H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid has a molecular weight of 321.75 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43619420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).