N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine

C18H22FNO2 — CID 131982776

IUPACN-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine
SMILESC=CCOC1=CC=C(NOC(CC)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO2/c1-3-13-21-17-11-9-16(10-12-17)20-22-18(4-2)14-5-7-15(19)8-6-14/h3,5-9,11,18,20H,1,4,10,12-13H2,2H3
InChIKeyVHGSUOKTYVIRTB-UHFFFAOYSA-N
MW303.38 g/mol
LogP4.56
Rot. Bonds8

About N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine

N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine (PubChem CID 131982776) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine
PubChem CID131982776
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC NameN-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine
SMILESC=CCOC1=CC=C(NOC(CC)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO2/c1-3-13-21-17-11-9-16(10-12-17)20-22-18(4-2)14-5-7-15(19)8-6-14/h3,5-9,11,18,20H,1,4,10,12-13H2,2H3
InChIKeyVHGSUOKTYVIRTB-UHFFFAOYSA-N
XLogP4.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine (CID 131982776) is N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine is C=CCOC1=CC=C(NOC(CC)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine?
The InChIKey is VHGSUOKTYVIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-3-13-21-17-11-9-16(10-12-17)20-22-18(4-2)14-5-7-15(19)8-6-14/h3,5-9,11,18,20H,1,4,10,12-13H2,2H3.
What are the key properties of N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine?
N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine has a molecular weight of 303.38 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propoxy]-4-prop-2-enoxycyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 131982776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).