4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine

C12H18FN — CID 170056320

IUPAC4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine
SMILESCC/C(C)=C/N(C)C1C=CC(F)=CC1
InChIInChI=1S/C12H18FN/c1-4-10(2)9-14(3)12-7-5-11(13)6-8-12/h5-7,9,12H,4,8H2,1-3H3/b10-9+
InChIKeyHOZNAGQXLREOTM-MDZDMXLPSA-N
MW195.28 g/mol
LogP3.41
Rot. Bonds3

About 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine

4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine (PubChem CID 170056320) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine
PubChem CID170056320
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine
SMILESCC/C(C)=C/N(C)C1C=CC(F)=CC1
InChIInChI=1S/C12H18FN/c1-4-10(2)9-14(3)12-7-5-11(13)6-8-12/h5-7,9,12H,4,8H2,1-3H3/b10-9+
InChIKeyHOZNAGQXLREOTM-MDZDMXLPSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine (CID 170056320) is 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine is CC/C(C)=C/N(C)C1C=CC(F)=CC1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is HOZNAGQXLREOTM-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18FN/c1-4-10(2)9-14(3)12-7-5-11(13)6-8-12/h5-7,9,12H,4,8H2,1-3H3/b10-9+.
What are the key properties of 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine?
4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 195.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(E)-2-methylbut-1-enyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 170056320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).