methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate

C15H21F2NO2 — CID 115523737

IUPACmethyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(C(F)F)cc1)C(=O)OC
InChIInChI=1S/C15H21F2NO2/c1-4-10(2)13(15(19)20-3)18-9-11-5-7-12(8-6-11)14(16)17/h5-8,10,13-14,18H,4,9H2,1-3H3
InChIKeyZPIOYCMYNRZKTQ-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate

methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate (PubChem CID 115523737) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
PubChem CID115523737
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Namemethyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(C(F)F)cc1)C(=O)OC
InChIInChI=1S/C15H21F2NO2/c1-4-10(2)13(15(19)20-3)18-9-11-5-7-12(8-6-11)14(16)17/h5-8,10,13-14,18H,4,9H2,1-3H3
InChIKeyZPIOYCMYNRZKTQ-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578651
tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
CID 75449922
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
methyl 2-[(5-bromo-3-pyridinyl)methylamino]-3-methylpentanoate
CID 104578656
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate (CID 115523737) is methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate is CCC(C)C(NCc1ccc(C(F)F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate?
The InChIKey is ZPIOYCMYNRZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-4-10(2)13(15(19)20-3)18-9-11-5-7-12(8-6-11)14(16)17/h5-8,10,13-14,18H,4,9H2,1-3H3.
What are the key properties of methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate?
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate has a molecular weight of 285.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate is sourced from PubChem (CID 115523737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).