N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine

C16H21F2NO — CID 43677090

IUPACN-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
SMILESCC(NCC1CC=CCC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H21F2NO/c1-12(19-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)20-16(17)18/h2-3,5,8-10,12-13,16,19H,4,6-7,11H2,1H3
InChIKeyVYCUIHATWZMFMT-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.29
Rot. Bonds6

About N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine

N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine (PubChem CID 43677090) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
PubChem CID43677090
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
SMILESCC(NCC1CC=CCC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H21F2NO/c1-12(19-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)20-16(17)18/h2-3,5,8-10,12-13,16,19H,4,6-7,11H2,1H3
InChIKeyVYCUIHATWZMFMT-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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

(1R)-N-(cyclohex-3-en-1-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81363043
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 97108387
(1S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-phenylethanamine
CID 40641093
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 63688463
N-[2-(cyclopropylmethoxy)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 103782765
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
N-(cyclohex-3-en-1-ylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43223359
N-[1-[3-(difluoromethoxy)phenyl]ethyl]cyclopentanamine
CID 43200712
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]ethyl]cyclopropanecarboxamide
CID 115706371
(1S)-1-[3-(difluoromethoxy)phenyl]-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]ethanamine
CID 97107956
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine (CID 43677090) is N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine is CC(NCC1CC=CCC1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine?
The InChIKey is VYCUIHATWZMFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-12(19-11-13-6-3-2-4-7-13)14-8-5-9-15(10-14)20-16(17)18/h2-3,5,8-10,12-13,16,19H,4,6-7,11H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine?
N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine has a molecular weight of 281.35 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 43677090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).