1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine

C11H18FN — CID 170147060

IUPAC1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESCNCC1C=C(C(C)(C)F)C=CC1
InChIInChI=1S/C11H18FN/c1-11(2,12)10-6-4-5-9(7-10)8-13-3/h4,6-7,9,13H,5,8H2,1-3H3
InChIKeyRNGBFCMPFCYURY-UHFFFAOYSA-N
MW183.27 g/mol
LogP2.46
Rot. Bonds3

About 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine

1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine (PubChem CID 170147060) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
PubChem CID170147060
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
SMILESCNCC1C=C(C(C)(C)F)C=CC1
InChIInChI=1S/C11H18FN/c1-11(2,12)10-6-4-5-9(7-10)8-13-3/h4,6-7,9,13H,5,8H2,1-3H3
InChIKeyRNGBFCMPFCYURY-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine (CID 170147060) is 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine is CNCC1C=C(C(C)(C)F)C=CC1.
What is the InChIKey of 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
The InChIKey is RNGBFCMPFCYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN/c1-11(2,12)10-6-4-5-9(7-10)8-13-3/h4,6-7,9,13H,5,8H2,1-3H3.
What are the key properties of 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine?
1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine has a molecular weight of 183.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 170147060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).