[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid

C12H14F3NO4 — CID 160892589

IUPAC[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid
SMILESCOC(OC)c1cc(N(C)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-16(11(17)18)9-5-7(10(19-2)20-3)4-8(6-9)12(13,14)15/h4-6,10H,1-3H3,(H,17,18)
InChIKeySOLUJIWEWXFHPO-UHFFFAOYSA-N
MW293.24 g/mol
LogP3.11
Rot. Bonds4

About [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid

[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid (PubChem CID 160892589) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid
PubChem CID160892589
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid
SMILESCOC(OC)c1cc(N(C)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4/c1-16(11(17)18)9-5-7(10(19-2)20-3)4-8(6-9)12(13,14)15/h4-6,10H,1-3H3,(H,17,18)
InChIKeySOLUJIWEWXFHPO-UHFFFAOYSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylpropanamide
CID 58356050
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
N-[3,5-bis(trifluoromethyl)phenyl]-N-methylhydroxylamine
CID 137418148
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
methyl-(3,4,5-trimethylphenyl)carbamic acid
CID 57310686
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451

Frequently Asked Questions

What is the IUPAC name of [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid?
The IUPAC name of [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid (CID 160892589) is [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid?
The canonical SMILES for [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid is COC(OC)c1cc(N(C)C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid?
The InChIKey is SOLUJIWEWXFHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-16(11(17)18)9-5-7(10(19-2)20-3)4-8(6-9)12(13,14)15/h4-6,10H,1-3H3,(H,17,18).
What are the key properties of [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid?
[3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid has a molecular weight of 293.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethoxymethyl)-5-(trifluoromethyl)phenyl]-methylcarbamic acid is sourced from PubChem (CID 160892589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).