(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid

C23H19F3N2O5 — CID 174481401

IUPAC(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-].O=C(O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11NO3.C9H8F3NO2/c1-10-9-12(7-8-13(10)15(17)18)14(16)11-5-3-2-4-6-11;10-9(11,12)7-3-1-6(2-4-7)5-13-8(14)15/h2-9H,1H3;1-4,13H,5H2,(H,14,15)
InChIKeyVCNLTDAPMROXGV-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.61
Rot. Bonds5

About (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid

(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid (PubChem CID 174481401) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid
PubChem CID174481401
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Name(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid
SMILESCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-].O=C(O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H11NO3.C9H8F3NO2/c1-10-9-12(7-8-13(10)15(17)18)14(16)11-5-3-2-4-6-11;10-9(11,12)7-3-1-6(2-4-7)5-13-8(14)15/h2-9H,1H3;1-4,13H,5H2,(H,14,15)
InChIKeyVCNLTDAPMROXGV-UHFFFAOYSA-N
XLogP5.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
CID 161391832
CID 161391832
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid?
The IUPAC name of (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid (CID 174481401) is (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid?
The canonical SMILES for (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid is Cc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-].O=C(O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid?
The InChIKey is VCNLTDAPMROXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3.C9H8F3NO2/c1-10-9-12(7-8-13(10)15(17)18)14(16)11-5-3-2-4-6-11;10-9(11,12)7-3-1-6(2-4-7)5-13-8(14)15/h2-9H,1H3;1-4,13H,5H2,(H,14,15).
What are the key properties of (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid?
(3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid has a molecular weight of 460.41 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-phenylmethanone;[4-(trifluoromethyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 174481401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).