(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine

C14H24FNO — CID 174078155

IUPAC(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine
SMILESCCNC1C=C(F)[C@@H](C)C=C(OCC(C)C)C1
InChIInChI=1S/C14H24FNO/c1-5-16-12-7-13(17-9-10(2)3)6-11(4)14(15)8-12/h6,8,10-12,16H,5,7,9H2,1-4H3/t11-,12?/m0/s1
InChIKeyKFFADBKYFAJKOC-PXYINDEMSA-N
MW241.35 g/mol
LogP3.41
Rot. Bonds5

About (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine

(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine (PubChem CID 174078155) has the molecular formula C14H24FNO and a molecular weight of 241.35 g/mol. Its IUPAC name is (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine.

Molecular Properties

Compound Name(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine
PubChem CID174078155
Molecular FormulaC14H24FNO
Molecular Weight241.35 g/mol
Exact Mass241.18
IUPAC Name(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine
SMILESCCNC1C=C(F)[C@@H](C)C=C(OCC(C)C)C1
InChIInChI=1S/C14H24FNO/c1-5-16-12-7-13(17-9-10(2)3)6-11(4)14(15)8-12/h6,8,10-12,16H,5,7,9H2,1-4H3/t11-,12?/m0/s1
InChIKeyKFFADBKYFAJKOC-PXYINDEMSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine?
The IUPAC name of (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine (CID 174078155) is (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine.
What is the SMILES notation for (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine?
The canonical SMILES for (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine is CCNC1C=C(F)[C@@H](C)C=C(OCC(C)C)C1.
What is the InChIKey of (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine?
The InChIKey is KFFADBKYFAJKOC-PXYINDEMSA-N. The full InChI is InChI=1S/C14H24FNO/c1-5-16-12-7-13(17-9-10(2)3)6-11(4)14(15)8-12/h6,8,10-12,16H,5,7,9H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine?
(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine has a molecular weight of 241.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine is sourced from PubChem (CID 174078155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).