N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine

C16H21F2NO — CID 114619872

IUPACN-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C16H21F2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h4,6,9-10,13,19H,2-3,5,7-8,11H2,1H3
InChIKeyKNJUFTCDOIIZQT-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.95
Rot. Bonds6

About N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine

N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine (PubChem CID 114619872) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
PubChem CID114619872
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OC2C=CCCC2)c(F)c1
InChIInChI=1S/C16H21F2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h4,6,9-10,13,19H,2-3,5,7-8,11H2,1H3
InChIKeyKNJUFTCDOIIZQT-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 107742500
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-2-amine
CID 114619873
(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methanamine
CID 114619870
1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
CID 114620705
N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 114619759
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 79882722
1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)propan-2-amine
CID 114620704
N-[(2-cyclohex-2-en-1-yloxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 114619678
N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
CID 114619629
N-[(2-cyclohex-2-en-1-yloxy-4-methoxyphenyl)methyl]propan-1-amine
CID 114619741
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
N-[[3,5-difluoro-4-(3-methoxycyclohexyl)oxyphenyl]methyl]ethanamine
CID 79882223

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine (CID 114619872) is N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine is CCCNCc1cc(F)c(OC2C=CCCC2)c(F)c1.
What is the InChIKey of N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine?
The InChIKey is KNJUFTCDOIIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h4,6,9-10,13,19H,2-3,5,7-8,11H2,1H3.
What are the key properties of N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine?
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine has a molecular weight of 281.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 114619872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).