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

C16H25FN2 — CID 138715345

IUPAC4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
SMILESC/C=C\C=C/C(=C/F)C1CC1NC1CCC(N)CC1
InChIInChI=1S/C16H25FN2/c1-2-3-4-5-12(11-17)15-10-16(15)19-14-8-6-13(18)7-9-14/h2-5,11,13-16,19H,6-10,18H2,1H3/b3-2-,5-4-,12-11-
InChIKeyOUHVHLRJDBVTJS-SBPYLWTKSA-N
MW264.39 g/mol
LogP3.22
Rot. Bonds5

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

4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 138715345) has the molecular formula C16H25FN2 and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
PubChem CID138715345
Molecular FormulaC16H25FN2
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine
SMILESC/C=C\C=C/C(=C/F)C1CC1NC1CCC(N)CC1
InChIInChI=1S/C16H25FN2/c1-2-3-4-5-12(11-17)15-10-16(15)19-14-8-6-13(18)7-9-14/h2-5,11,13-16,19H,6-10,18H2,1H3/b3-2-,5-4-,12-11-
InChIKeyOUHVHLRJDBVTJS-SBPYLWTKSA-N
XLogP3.22
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 ≤ 53.22
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-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine (CID 138715345) is 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine is C/C=C\C=C/C(=C/F)C1CC1NC1CCC(N)CC1.
What is the InChIKey of 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is OUHVHLRJDBVTJS-SBPYLWTKSA-N. The full InChI is InChI=1S/C16H25FN2/c1-2-3-4-5-12(11-17)15-10-16(15)19-14-8-6-13(18)7-9-14/h2-5,11,13-16,19H,6-10,18H2,1H3/b3-2-,5-4-,12-11-.
What are the key properties of 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine?
4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 264.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(1Z,3Z,5Z)-1-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 138715345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).