methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate

C13H15ClF3NO — CID 20571382

IUPACmethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate
SMILES[H]/N=C(\OC)C(c1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C13H15ClF3NO/c1-7(2)11(12(18)19-3)9-5-4-8(6-10(9)14)13(15,16)17/h4-7,11,18H,1-3H3/b18-12-
InChIKeyMGCVIDLZMZJJKU-PDGQHHTCSA-N
MW293.72 g/mol
LogP4.72
Rot. Bonds3

About methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate

methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate (PubChem CID 20571382) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate
PubChem CID20571382
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC Namemethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate
SMILES[H]/N=C(\OC)C(c1ccc(C(F)(F)F)cc1Cl)C(C)C
InChIInChI=1S/C13H15ClF3NO/c1-7(2)11(12(18)19-3)9-5-4-8(6-10(9)14)13(15,16)17/h4-7,11,18H,1-3H3/b18-12-
InChIKeyMGCVIDLZMZJJKU-PDGQHHTCSA-N
XLogP4.72
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 10858323
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131398448
(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethanamine
CID 129407606
N-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]formamide
CID 154659574
3-bromo-4-[2-chloro-4-(trifluoromethyl)phenyl]pentan-2-one
CID 64720279
2-chloro-1-(dichloromethyl)-4-(trifluoromethyl)benzene;1-(dichloromethyl)-4-(trifluoromethyl)benzene
CID 157379718
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N-methoxy-3-methylbutanamide
CID 51927564
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate?
The IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate (CID 20571382) is methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate.
What is the SMILES notation for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate?
The canonical SMILES for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate is [H]/N=C(\OC)C(c1ccc(C(F)(F)F)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate?
The InChIKey is MGCVIDLZMZJJKU-PDGQHHTCSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c1-7(2)11(12(18)19-3)9-5-4-8(6-10(9)14)13(15,16)17/h4-7,11,18H,1-3H3/b18-12-.
What are the key properties of methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate?
methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate has a molecular weight of 293.72 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanimidate is sourced from PubChem (CID 20571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).