1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine

C13H18FN — CID 144653614

IUPAC1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine
SMILESC/C=C\C1=CC(F)=CC[C@@H]1C1(N)CCC1
InChIInChI=1S/C13H18FN/c1-2-4-10-9-11(14)5-6-12(10)13(15)7-3-8-13/h2,4-5,9,12H,3,6-8,15H2,1H3/b4-2-/t12-/m0/s1
InChIKeyGVGGUVJBYRPAJD-QQHVMHFCSA-N
MW207.29 g/mol
LogP3.24
Rot. Bonds2

About 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine

1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine (PubChem CID 144653614) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine
PubChem CID144653614
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine
SMILESC/C=C\C1=CC(F)=CC[C@@H]1C1(N)CCC1
InChIInChI=1S/C13H18FN/c1-2-4-10-9-11(14)5-6-12(10)13(15)7-3-8-13/h2,4-5,9,12H,3,6-8,15H2,1H3/b4-2-/t12-/m0/s1
InChIKeyGVGGUVJBYRPAJD-QQHVMHFCSA-N
XLogP3.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine?
The IUPAC name of 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine (CID 144653614) is 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine is C/C=C\C1=CC(F)=CC[C@@H]1C1(N)CCC1.
What is the InChIKey of 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine?
The InChIKey is GVGGUVJBYRPAJD-QQHVMHFCSA-N. The full InChI is InChI=1S/C13H18FN/c1-2-4-10-9-11(14)5-6-12(10)13(15)7-3-8-13/h2,4-5,9,12H,3,6-8,15H2,1H3/b4-2-/t12-/m0/s1.
What are the key properties of 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine?
1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine has a molecular weight of 207.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-fluoro-2-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl]cyclobutan-1-amine is sourced from PubChem (CID 144653614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).