(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine

C16H26FN — CID 167081873

IUPAC(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine
SMILESCCN[C@]1(C2(C)C=C(F)C=CC2)CCCCC1C
InChIInChI=1S/C16H26FN/c1-4-18-16(11-6-5-8-13(16)2)15(3)10-7-9-14(17)12-15/h7,9,12-13,18H,4-6,8,10-11H2,1-3H3/t13?,15?,16-/m1/s1
InChIKeySIQGWOWLVVIUEX-AVVWSFFYSA-N
MW251.39 g/mol
LogP4.36
Rot. Bonds3

About (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine

(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine (PubChem CID 167081873) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine
PubChem CID167081873
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine
SMILESCCN[C@]1(C2(C)C=C(F)C=CC2)CCCCC1C
InChIInChI=1S/C16H26FN/c1-4-18-16(11-6-5-8-13(16)2)15(3)10-7-9-14(17)12-15/h7,9,12-13,18H,4-6,8,10-11H2,1-3H3/t13?,15?,16-/m1/s1
InChIKeySIQGWOWLVVIUEX-AVVWSFFYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine?
The IUPAC name of (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine (CID 167081873) is (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine.
What is the SMILES notation for (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine?
The canonical SMILES for (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine is CCN[C@]1(C2(C)C=C(F)C=CC2)CCCCC1C.
What is the InChIKey of (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine?
The InChIKey is SIQGWOWLVVIUEX-AVVWSFFYSA-N. The full InChI is InChI=1S/C16H26FN/c1-4-18-16(11-6-5-8-13(16)2)15(3)10-7-9-14(17)12-15/h7,9,12-13,18H,4-6,8,10-11H2,1-3H3/t13?,15?,16-/m1/s1.
What are the key properties of (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine?
(1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-ethyl-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-methylcyclohexan-1-amine is sourced from PubChem (CID 167081873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).