N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine

C12H18FNO — CID 167114462

IUPACN-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine
SMILESCC1=CC(F)C(NC2CCOCC2)C=C1
InChIInChI=1S/C12H18FNO/c1-9-2-3-12(11(13)8-9)14-10-4-6-15-7-5-10/h2-3,8,10-12,14H,4-7H2,1H3
InChIKeyPBFMYSPBBCWDPN-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.98
Rot. Bonds2

About N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine

N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine (PubChem CID 167114462) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine
PubChem CID167114462
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC NameN-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine
SMILESCC1=CC(F)C(NC2CCOCC2)C=C1
InChIInChI=1S/C12H18FNO/c1-9-2-3-12(11(13)8-9)14-10-4-6-15-7-5-10/h2-3,8,10-12,14H,4-7H2,1H3
InChIKeyPBFMYSPBBCWDPN-UHFFFAOYSA-N
XLogP1.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine?
The IUPAC name of N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine (CID 167114462) is N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine.
What is the SMILES notation for N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine?
The canonical SMILES for N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine is CC1=CC(F)C(NC2CCOCC2)C=C1.
What is the InChIKey of N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine?
The InChIKey is PBFMYSPBBCWDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9-2-3-12(11(13)8-9)14-10-4-6-15-7-5-10/h2-3,8,10-12,14H,4-7H2,1H3.
What are the key properties of N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine?
N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine has a molecular weight of 211.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-4-methylcyclohexa-2,4-dien-1-yl)oxan-4-amine is sourced from PubChem (CID 167114462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).