N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine

C21H26FNO — CID 71179928

IUPACN-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine
SMILESCOC1=CC(c2cccc(F)c2)=C/C(=C(/C)NC2CCCCC2)C1
InChIInChI=1S/C21H26FNO/c1-15(23-20-9-4-3-5-10-20)17-11-18(14-21(13-17)24-2)16-7-6-8-19(22)12-16/h6-8,11-12,14,20,23H,3-5,9-10,13H2,1-2H3/b17-15+
InChIKeyLEFUBZBZSPCMKP-BMRADRMJSA-N
MW327.44 g/mol
LogP5.34
Rot. Bonds4

About N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine

N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine (PubChem CID 71179928) has the molecular formula C21H26FNO and a molecular weight of 327.44 g/mol. Its IUPAC name is N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine
PubChem CID71179928
Molecular FormulaC21H26FNO
Molecular Weight327.44 g/mol
Exact Mass327.20
IUPAC NameN-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine
SMILESCOC1=CC(c2cccc(F)c2)=C/C(=C(/C)NC2CCCCC2)C1
InChIInChI=1S/C21H26FNO/c1-15(23-20-9-4-3-5-10-20)17-11-18(14-21(13-17)24-2)16-7-6-8-19(22)12-16/h6-8,11-12,14,20,23H,3-5,9-10,13H2,1-2H3/b17-15+
InChIKeyLEFUBZBZSPCMKP-BMRADRMJSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine?
The IUPAC name of N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine (CID 71179928) is N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine.
What is the SMILES notation for N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine?
The canonical SMILES for N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine is COC1=CC(c2cccc(F)c2)=C/C(=C(/C)NC2CCCCC2)C1.
What is the InChIKey of N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine?
The InChIKey is LEFUBZBZSPCMKP-BMRADRMJSA-N. The full InChI is InChI=1S/C21H26FNO/c1-15(23-20-9-4-3-5-10-20)17-11-18(14-21(13-17)24-2)16-7-6-8-19(22)12-16/h6-8,11-12,14,20,23H,3-5,9-10,13H2,1-2H3/b17-15+.
What are the key properties of N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine?
N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine has a molecular weight of 327.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-[3-(3-fluorophenyl)-5-methoxycyclohexa-2,4-dien-1-ylidene]ethyl]cyclohexanamine is sourced from PubChem (CID 71179928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).