[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid

C17H22F3N3O2 — CID 22715127

IUPAC[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid
SMILESCC(C)CC(CCCNC(=O)O)Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H22F3N3O2/c1-11(2)8-14(4-3-7-22-16(24)25)23-15-9-13(17(18,19)20)6-5-12(15)10-21/h5-6,9,11,14,22-23H,3-4,7-8H2,1-2H3,(H,24,25)
InChIKeyHVYQXGPAOXVIKH-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.45
Rot. Bonds8

About [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid

[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid (PubChem CID 22715127) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid.

Molecular Properties

Compound Name[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid
PubChem CID22715127
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid
SMILESCC(C)CC(CCCNC(=O)O)Nc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H22F3N3O2/c1-11(2)8-14(4-3-7-22-16(24)25)23-15-9-13(17(18,19)20)6-5-12(15)10-21/h5-6,9,11,14,22-23H,3-4,7-8H2,1-2H3,(H,24,25)
InChIKeyHVYQXGPAOXVIKH-UHFFFAOYSA-N
XLogP4.45
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid?
The IUPAC name of [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid (CID 22715127) is [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid.
What is the SMILES notation for [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid?
The canonical SMILES for [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid is CC(C)CC(CCCNC(=O)O)Nc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid?
The InChIKey is HVYQXGPAOXVIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-11(2)8-14(4-3-7-22-16(24)25)23-15-9-13(17(18,19)20)6-5-12(15)10-21/h5-6,9,11,14,22-23H,3-4,7-8H2,1-2H3,(H,24,25).
What are the key properties of [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid?
[4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid has a molecular weight of 357.38 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-5-(trifluoromethyl)anilino]-6-methylheptyl]carbamic acid is sourced from PubChem (CID 22715127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).