(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine

C8H12FNO — CID 164590007

IUPAC(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CC(F)=CCC1CN
InChIInChI=1S/C8H12FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h3-4,6H,2,5,10H2,1H3
InChIKeyMKPIYHKMMITUJX-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.35
Rot. Bonds2

About (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine

(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 164590007) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine
PubChem CID164590007
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine
SMILESCOC1=CC(F)=CCC1CN
InChIInChI=1S/C8H12FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h3-4,6H,2,5,10H2,1H3
InChIKeyMKPIYHKMMITUJX-UHFFFAOYSA-N
XLogP1.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine (CID 164590007) is (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine is COC1=CC(F)=CCC1CN.
What is the InChIKey of (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is MKPIYHKMMITUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h3-4,6H,2,5,10H2,1H3.
What are the key properties of (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine?
(4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 157.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methoxycyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 164590007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).