2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol

C18H17F4NO — CID 3061946

IUPAC2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol
SMILESCCCC/N=C(\c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H17F4NO/c1-2-3-10-23-17(12-4-7-14(19)8-5-12)15-11-13(18(20,21)22)6-9-16(15)24/h4-9,11,24H,2-3,10H2,1H3/b23-17+
InChIKeyJQGOLVURMHSOHJ-HAVVHWLPSA-N
MW339.33 g/mol
LogP5.19
Rot. Bonds5

About 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol

2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol (PubChem CID 3061946) has the molecular formula C18H17F4NO and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol
PubChem CID3061946
Molecular FormulaC18H17F4NO
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol
SMILESCCCC/N=C(\c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H17F4NO/c1-2-3-10-23-17(12-4-7-14(19)8-5-12)15-11-13(18(20,21)22)6-9-16(15)24/h4-9,11,24H,2-3,10H2,1H3/b23-17+
InChIKeyJQGOLVURMHSOHJ-HAVVHWLPSA-N
XLogP5.19
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 135567291
CID 135567291
CID 136203721
CID 136203721
CID 135908253
CID 135908253
CID 136180342
CID 136180342
CID 145979773
CID 145979773
CID 145979792
CID 145979792
CID 145987634
CID 145987634
CID 145988362
CID 145988362
CID 145989224
CID 145989224
CID 145990999
CID 145990999
CID 2731450
CID 2731450
CID 3061929
CID 3061929

Frequently Asked Questions

What is the IUPAC name of 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol (CID 3061946) is 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol is CCCC/N=C(\c1ccc(F)cc1)c1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol?
The InChIKey is JQGOLVURMHSOHJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C18H17F4NO/c1-2-3-10-23-17(12-4-7-14(19)8-5-12)15-11-13(18(20,21)22)6-9-16(15)24/h4-9,11,24H,2-3,10H2,1H3/b23-17+.
What are the key properties of 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol?
2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol has a molecular weight of 339.33 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butyl-C-(4-fluorophenyl)carbonimidoyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 3061946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).