4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine

C16H25FN2 — CID 134365258

IUPAC4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
SMILESC=C(/C=C\C=C/C)[C@@]1(F)C[C@@H]1NC1CCC(N)CC1
InChIInChI=1S/C16H25FN2/c1-3-4-5-6-12(2)16(17)11-15(16)19-14-9-7-13(18)8-10-14/h3-6,13-15,19H,2,7-11,18H2,1H3/b4-3-,6-5-/t13?,14?,15-,16-/m0/s1
InChIKeyCKMOAMNGEQROEY-LBNXAINKSA-N
MW264.39 g/mol
LogP3.02
Rot. Bonds5

About 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine

4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 134365258) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
PubChem CID134365258
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
SMILESC=C(/C=C\C=C/C)[C@@]1(F)C[C@@H]1NC1CCC(N)CC1
InChIInChI=1S/C16H25FN2/c1-3-4-5-6-12(2)16(17)11-15(16)19-14-9-7-13(18)8-10-14/h3-6,13-15,19H,2,7-11,18H2,1H3/b4-3-,6-5-/t13?,14?,15-,16-/m0/s1
InChIKeyCKMOAMNGEQROEY-LBNXAINKSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine (CID 134365258) is 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine is C=C(/C=C\C=C/C)[C@@]1(F)C[C@@H]1NC1CCC(N)CC1.
What is the InChIKey of 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is CKMOAMNGEQROEY-LBNXAINKSA-N. The full InChI is InChI=1S/C16H25FN2/c1-3-4-5-6-12(2)16(17)11-15(16)19-14-9-7-13(18)8-10-14/h3-6,13-15,19H,2,7-11,18H2,1H3/b4-3-,6-5-/t13?,14?,15-,16-/m0/s1.
What are the key properties of 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 264.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,2S)-2-fluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 134365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).