[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid

C10H9F3N2O4 — CID 18621945

IUPAC[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid
SMILESNc1cc(CN(C(=O)O)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-5(2-7(14)3-6)4-15(8(16)17)9(18)19/h1-3H,4,14H2,(H,16,17)(H,18,19)
InChIKeySESKWEHUDKIPBH-UHFFFAOYSA-N
MW278.19 g/mol
LogP2.45
Rot. Bonds2

About [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid

[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid (PubChem CID 18621945) has the molecular formula C10H9F3N2O4 and a molecular weight of 278.19 g/mol. Its IUPAC name is [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid.

Molecular Properties

Compound Name[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid
PubChem CID18621945
Molecular FormulaC10H9F3N2O4
Molecular Weight278.19 g/mol
Exact Mass278.05
IUPAC Name[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid
SMILESNc1cc(CN(C(=O)O)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-5(2-7(14)3-6)4-15(8(16)17)9(18)19/h1-3H,4,14H2,(H,16,17)(H,18,19)
InChIKeySESKWEHUDKIPBH-UHFFFAOYSA-N
XLogP2.45
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid?
The IUPAC name of [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid (CID 18621945) is [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid.
What is the SMILES notation for [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid?
The canonical SMILES for [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid is Nc1cc(CN(C(=O)O)C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid?
The InChIKey is SESKWEHUDKIPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4/c11-10(12,13)6-1-5(2-7(14)3-6)4-15(8(16)17)9(18)19/h1-3H,4,14H2,(H,16,17)(H,18,19).
What are the key properties of [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid?
[3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid has a molecular weight of 278.19 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid is sourced from PubChem (CID 18621945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).