2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine

C18H28FN — CID 174184084

IUPAC2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine
SMILESC=C(NCC(C)(C)F)C1=CC=C(C(=C)C(C)CC)CC1
InChIInChI=1S/C18H28FN/c1-7-13(2)14(3)16-8-10-17(11-9-16)15(4)20-12-18(5,6)19/h8,10,13,20H,3-4,7,9,11-12H2,1-2,5-6H3
InChIKeyDDHICACJOBNYRU-UHFFFAOYSA-N
MW277.43 g/mol
LogP5.09
Rot. Bonds7

About 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine

2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine (PubChem CID 174184084) has the molecular formula C18H28FN and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine
PubChem CID174184084
Molecular FormulaC18H28FN
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine
SMILESC=C(NCC(C)(C)F)C1=CC=C(C(=C)C(C)CC)CC1
InChIInChI=1S/C18H28FN/c1-7-13(2)14(3)16-8-10-17(11-9-16)15(4)20-12-18(5,6)19/h8,10,13,20H,3-4,7,9,11-12H2,1-2,5-6H3
InChIKeyDDHICACJOBNYRU-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine?
The IUPAC name of 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine (CID 174184084) is 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine.
What is the SMILES notation for 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine?
The canonical SMILES for 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine is C=C(NCC(C)(C)F)C1=CC=C(C(=C)C(C)CC)CC1.
What is the InChIKey of 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine?
The InChIKey is DDHICACJOBNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN/c1-7-13(2)14(3)16-8-10-17(11-9-16)15(4)20-12-18(5,6)19/h8,10,13,20H,3-4,7,9,11-12H2,1-2,5-6H3.
What are the key properties of 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine?
2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-[1-[4-(3-methylpent-1-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]propan-1-amine is sourced from PubChem (CID 174184084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).