3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline

C18H18FNS — CID 123658970

IUPAC3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1Cc1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C18H18FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-3,5,7-10H,4,6,11,20H2,1H3
InChIKeyYWFVWUUBJHTWIY-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.26
Rot. Bonds3

About 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline

3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline (PubChem CID 123658970) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline
PubChem CID123658970
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1Cc1ccc(C2=CC=C(F)CC2)s1
InChIInChI=1S/C18H18FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-3,5,7-10H,4,6,11,20H2,1H3
InChIKeyYWFVWUUBJHTWIY-UHFFFAOYSA-N
XLogP5.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline?
The IUPAC name of 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline (CID 123658970) is 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline.
What is the SMILES notation for 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline?
The canonical SMILES for 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline is Cc1ccc(N)cc1Cc1ccc(C2=CC=C(F)CC2)s1.
What is the InChIKey of 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline?
The InChIKey is YWFVWUUBJHTWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-3,5,7-10H,4,6,11,20H2,1H3.
What are the key properties of 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline?
3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline has a molecular weight of 299.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylaniline is sourced from PubChem (CID 123658970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).