(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine

C16H23FN2 — CID 173481340

IUPAC(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine
SMILESC=C(N[C@]1(C)C=C(F)C=CC1)C1C=C[C@H](NC)CC1
InChIInChI=1S/C16H23FN2/c1-12(13-6-8-15(18-3)9-7-13)19-16(2)10-4-5-14(17)11-16/h4-6,8,11,13,15,18-19H,1,7,9-10H2,2-3H3/t13?,15-,16-/m0/s1
InChIKeyOUMNWKIYUTUATG-FMYDAXTQSA-N
MW262.37 g/mol
LogP3.22
Rot. Bonds4

About (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine

(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine (PubChem CID 173481340) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine
PubChem CID173481340
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine
SMILESC=C(N[C@]1(C)C=C(F)C=CC1)C1C=C[C@H](NC)CC1
InChIInChI=1S/C16H23FN2/c1-12(13-6-8-15(18-3)9-7-13)19-16(2)10-4-5-14(17)11-16/h4-6,8,11,13,15,18-19H,1,7,9-10H2,2-3H3/t13?,15-,16-/m0/s1
InChIKeyOUMNWKIYUTUATG-FMYDAXTQSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine (CID 173481340) is (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine is C=C(N[C@]1(C)C=C(F)C=CC1)C1C=C[C@H](NC)CC1.
What is the InChIKey of (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine?
The InChIKey is OUMNWKIYUTUATG-FMYDAXTQSA-N. The full InChI is InChI=1S/C16H23FN2/c1-12(13-6-8-15(18-3)9-7-13)19-16(2)10-4-5-14(17)11-16/h4-6,8,11,13,15,18-19H,1,7,9-10H2,2-3H3/t13?,15-,16-/m0/s1.
What are the key properties of (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine?
(1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine has a molecular weight of 262.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-methyl-N-[1-[(4R)-4-(methylamino)cyclohex-2-en-1-yl]ethenyl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 173481340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).