(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine

C21H31F2NO — CID 122647281

IUPAC(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine
SMILESC=CC[C@@H](/C=C\CN(CC=C)C(=C)CCC1=C[C@@H](F)CC(F)C1)OC
InChIInChI=1S/C21H31F2NO/c1-5-8-21(25-4)9-7-13-24(12-6-2)17(3)10-11-18-14-19(22)16-20(23)15-18/h5-7,9,14,19-21H,1-3,8,10-13,15-16H2,4H3/b9-7-/t19-,20?,21+/m1/s1
InChIKeyBERAWZUPXYKKOA-WFHXBCDJSA-N
MW351.48 g/mol
LogP5.31
Rot. Bonds12

About (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine

(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine (PubChem CID 122647281) has the molecular formula C21H31F2NO and a molecular weight of 351.48 g/mol. Its IUPAC name is (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine.

Molecular Properties

Compound Name(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine
PubChem CID122647281
Molecular FormulaC21H31F2NO
Molecular Weight351.48 g/mol
Exact Mass351.24
IUPAC Name(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine
SMILESC=CC[C@@H](/C=C\CN(CC=C)C(=C)CCC1=C[C@@H](F)CC(F)C1)OC
InChIInChI=1S/C21H31F2NO/c1-5-8-21(25-4)9-7-13-24(12-6-2)17(3)10-11-18-14-19(22)16-20(23)15-18/h5-7,9,14,19-21H,1-3,8,10-13,15-16H2,4H3/b9-7-/t19-,20?,21+/m1/s1
InChIKeyBERAWZUPXYKKOA-WFHXBCDJSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine?
The IUPAC name of (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine (CID 122647281) is (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine.
What is the SMILES notation for (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine?
The canonical SMILES for (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine is C=CC[C@@H](/C=C\CN(CC=C)C(=C)CCC1=C[C@@H](F)CC(F)C1)OC.
What is the InChIKey of (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine?
The InChIKey is BERAWZUPXYKKOA-WFHXBCDJSA-N. The full InChI is InChI=1S/C21H31F2NO/c1-5-8-21(25-4)9-7-13-24(12-6-2)17(3)10-11-18-14-19(22)16-20(23)15-18/h5-7,9,14,19-21H,1-3,8,10-13,15-16H2,4H3/b9-7-/t19-,20?,21+/m1/s1.
What are the key properties of (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine?
(2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine has a molecular weight of 351.48 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-N-[4-[(3S)-3,5-difluorocyclohexen-1-yl]but-1-en-2-yl]-4-methoxy-N-prop-2-enylhepta-2,6-dien-1-amine is sourced from PubChem (CID 122647281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).