1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine

C27H45F2N — CID 142209377

IUPAC1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine
SMILESC=C(C)C.C=C(C)N(C)C(CCC)CCC.Fc1cc(F)cc(C2CCCCC2)c1
InChIInChI=1S/C12H14F2.C11H23N.C4H8/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;1-6-8-11(9-7-2)12(5)10(3)4;1-4(2)3/h6-9H,1-5H2;11H,3,6-9H2,1-2,4-5H3;1H2,2-3H3
InChIKeyQQDUMVRZNMJZHF-UHFFFAOYSA-N
MW421.66 g/mol
LogP9.02
Rot. Bonds7

About 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine

1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine (PubChem CID 142209377) has the molecular formula C27H45F2N and a molecular weight of 421.66 g/mol. Its IUPAC name is 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine.

Molecular Properties

Compound Name1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine
PubChem CID142209377
Molecular FormulaC27H45F2N
Molecular Weight421.66 g/mol
Exact Mass421.35
IUPAC Name1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine
SMILESC=C(C)C.C=C(C)N(C)C(CCC)CCC.Fc1cc(F)cc(C2CCCCC2)c1
InChIInChI=1S/C12H14F2.C11H23N.C4H8/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;1-6-8-11(9-7-2)12(5)10(3)4;1-4(2)3/h6-9H,1-5H2;11H,3,6-9H2,1-2,4-5H3;1H2,2-3H3
InChIKeyQQDUMVRZNMJZHF-UHFFFAOYSA-N
XLogP9.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.66
LogP ≤ 59.02
H-Bond Donors ≤ 50
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 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine?
The IUPAC name of 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine (CID 142209377) is 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine.
What is the SMILES notation for 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine?
The canonical SMILES for 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine is C=C(C)C.C=C(C)N(C)C(CCC)CCC.Fc1cc(F)cc(C2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine?
The InChIKey is QQDUMVRZNMJZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2.C11H23N.C4H8/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;1-6-8-11(9-7-2)12(5)10(3)4;1-4(2)3/h6-9H,1-5H2;11H,3,6-9H2,1-2,4-5H3;1H2,2-3H3.
What are the key properties of 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine?
1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine has a molecular weight of 421.66 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,5-difluorobenzene;2-methylprop-1-ene;N-methyl-N-prop-1-en-2-ylheptan-4-amine is sourced from PubChem (CID 142209377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).