ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene

C29H46FN — CID 143231258

IUPACethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene
SMILESC=C(C)C.CC.CCC1CCC(N)(Cc2ccc(F)cc2)CC1.Cc1ccc(C)cc1
InChIInChI=1S/C15H22FN.C8H10.C4H8.C2H6/c1-2-12-7-9-15(17,10-8-12)11-13-3-5-14(16)6-4-13;1-7-3-5-8(2)6-4-7;1-4(2)3;1-2/h3-6,12H,2,7-11,17H2,1H3;3-6H,1-2H3;1H2,2-3H3;1-2H3
InChIKeyAVGULTIELZHGCB-UHFFFAOYSA-N
MW427.69 g/mol
LogP8.58
Rot. Bonds3

About ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene

ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene (PubChem CID 143231258) has the molecular formula C29H46FN and a molecular weight of 427.69 g/mol. Its IUPAC name is ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene.

Molecular Properties

Compound Nameethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene
PubChem CID143231258
Molecular FormulaC29H46FN
Molecular Weight427.69 g/mol
Exact Mass427.36
IUPAC Nameethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene
SMILESC=C(C)C.CC.CCC1CCC(N)(Cc2ccc(F)cc2)CC1.Cc1ccc(C)cc1
InChIInChI=1S/C15H22FN.C8H10.C4H8.C2H6/c1-2-12-7-9-15(17,10-8-12)11-13-3-5-14(16)6-4-13;1-7-3-5-8(2)6-4-7;1-4(2)3;1-2/h3-6,12H,2,7-11,17H2,1H3;3-6H,1-2H3;1H2,2-3H3;1-2H3
InChIKeyAVGULTIELZHGCB-UHFFFAOYSA-N
XLogP8.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene?
The IUPAC name of ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene (CID 143231258) is ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene.
What is the SMILES notation for ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene?
The canonical SMILES for ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene is C=C(C)C.CC.CCC1CCC(N)(Cc2ccc(F)cc2)CC1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene?
The InChIKey is AVGULTIELZHGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN.C8H10.C4H8.C2H6/c1-2-12-7-9-15(17,10-8-12)11-13-3-5-14(16)6-4-13;1-7-3-5-8(2)6-4-7;1-4(2)3;1-2/h3-6,12H,2,7-11,17H2,1H3;3-6H,1-2H3;1H2,2-3H3;1-2H3.
What are the key properties of ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene?
ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene has a molecular weight of 427.69 g/mol, XLogP of 8.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-1-[(4-fluorophenyl)methyl]cyclohexan-1-amine;2-methylprop-1-ene;1,4-xylene is sourced from PubChem (CID 143231258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).