1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine

C16H21F2NO — CID 114620705

IUPAC1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C16H21F2NO/c1-2-12(19)8-11-9-14(17)16(15(18)10-11)20-13-6-4-3-5-7-13/h4,6,9-10,12-13H,2-3,5,7-8,19H2,1H3
InChIKeyKQQVLZPAVPYSJJ-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine

1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine (PubChem CID 114620705) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
PubChem CID114620705
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
SMILESCCC(N)Cc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C16H21F2NO/c1-2-12(19)8-11-9-14(17)16(15(18)10-11)20-13-6-4-3-5-7-13/h4,6,9-10,12-13H,2-3,5,7-8,19H2,1H3
InChIKeyKQQVLZPAVPYSJJ-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)propan-2-amine
CID 114620704
(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine
CID 114619870
1-(2-cyclohex-2-en-1-yloxy-3-fluorophenyl)butan-2-amine
CID 114620716
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-2-amine
CID 114619873
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
CID 114619872
1-(3-cyclohex-2-en-1-yloxy-4-methoxyphenyl)butan-2-amine
CID 114620675
1-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)butan-2-amine
CID 114620662
1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
CID 107739935
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
1-[3,5-difluoro-4-(3-methoxypiperidin-1-yl)phenyl]butan-2-amine
CID 102968802
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine?
The IUPAC name of 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine (CID 114620705) is 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine?
The canonical SMILES for 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine is CCC(N)Cc1cc(F)c(OC2C=CCCC2)c(F)c1.
What is the InChIKey of 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine?
The InChIKey is KQQVLZPAVPYSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-2-12(19)8-11-9-14(17)16(15(18)10-11)20-13-6-4-3-5-7-13/h4,6,9-10,12-13H,2-3,5,7-8,19H2,1H3.
What are the key properties of 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine?
1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine has a molecular weight of 281.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine is sourced from PubChem (CID 114620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).