(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine

C15H23F2N — CID 167272852

IUPAC(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine
SMILESC=C(/C=C\C=C/C)[C@@]1(NCC)CCCCC1(F)F
InChIInChI=1S/C15H23F2N/c1-4-6-7-10-13(3)14(18-5-2)11-8-9-12-15(14,16)17/h4,6-7,10,18H,3,5,8-9,11-12H2,1-2H3/b6-4-,10-7-/t14-/m0/s1
InChIKeyLROXIGQGLOFBIV-PSCDNXMCSA-N
MW255.35 g/mol
LogP4.23
Rot. Bonds5

About (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine

(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine (PubChem CID 167272852) has the molecular formula C15H23F2N and a molecular weight of 255.35 g/mol. Its IUPAC name is (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine
PubChem CID167272852
Molecular FormulaC15H23F2N
Molecular Weight255.35 g/mol
Exact Mass255.18
IUPAC Name(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine
SMILESC=C(/C=C\C=C/C)[C@@]1(NCC)CCCCC1(F)F
InChIInChI=1S/C15H23F2N/c1-4-6-7-10-13(3)14(18-5-2)11-8-9-12-15(14,16)17/h4,6-7,10,18H,3,5,8-9,11-12H2,1-2H3/b6-4-,10-7-/t14-/m0/s1
InChIKeyLROXIGQGLOFBIV-PSCDNXMCSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine?
The IUPAC name of (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine (CID 167272852) is (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine.
What is the SMILES notation for (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine?
The canonical SMILES for (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine is C=C(/C=C\C=C/C)[C@@]1(NCC)CCCCC1(F)F.
What is the InChIKey of (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine?
The InChIKey is LROXIGQGLOFBIV-PSCDNXMCSA-N. The full InChI is InChI=1S/C15H23F2N/c1-4-6-7-10-13(3)14(18-5-2)11-8-9-12-15(14,16)17/h4,6-7,10,18H,3,5,8-9,11-12H2,1-2H3/b6-4-,10-7-/t14-/m0/s1.
What are the key properties of (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine?
(1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine has a molecular weight of 255.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-ethyl-2,2-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 167272852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).