(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone

C18H16FNOS — CID 123911351

IUPAC(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone
SMILESCc1ccc(N)cc1C(=O)c1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C18H16FNOS/c1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12/h2-3,5,7-10H,4,6,20H2,1H3
InChIKeyIJTFFVGVVFIRMZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.90
Rot. Bonds3

About (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone

(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone (PubChem CID 123911351) has the molecular formula C18H16FNOS and a molecular weight of 313.40 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone
PubChem CID123911351
Molecular FormulaC18H16FNOS
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone
SMILESCc1ccc(N)cc1C(=O)c1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C18H16FNOS/c1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12/h2-3,5,7-10H,4,6,20H2,1H3
InChIKeyIJTFFVGVVFIRMZ-UHFFFAOYSA-N
XLogP4.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5336533
(E)-3-(4-aminophenyl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
CID 44435179
(4-Aminophenyl)(2-thienyl)methanone
CID 459408
(3,4-Diaminophenyl) (2-thienyl) ketone
CID 612694
(3-Aminophenyl)(thiophen-2-yl)methanone
CID 23009095
1-[5-(4-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 4962144
1-[5-(3-Aminophenyl)thiophen-2-yl]ethan-1-one
CID 118988955
1-[3-Amino-5-(4-fluorophenyl)thiophen-2-yl]ethanone
CID 2737636
1-[5-(4-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134134702
1-[5-(3-Aminophenyl)thiophen-2-yl]ethanone;hydrochloride
CID 134143192
(2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 12332119
2-Amino-4-ethyl-5-methyl-3-(3-trifluoro-methyl-benzoyl) thiophene
CID 129849469

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone (CID 123911351) is (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone is Cc1ccc(N)cc1C(=O)c1ccc(C2=CC=C(F)CC2)s1.
What is the InChIKey of (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone?
The InChIKey is IJTFFVGVVFIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNOS/c1-11-2-7-14(20)10-15(11)18(21)17-9-8-16(22-17)12-3-5-13(19)6-4-12/h2-3,5,7-10H,4,6,20H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone?
(5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 123911351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).