(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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Related Compounds

6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
CID 129135097
6-fluoro-2,6-dimethyl-2,3,5,7-tetrahydro-1H-quinoline
CID 54444424
3-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 67104903
2-[2-(Fluoromethyl)piperidin-4-yl]-1,2-dihydropyridine
CID 69107961
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-[(5Z,6E)-3-[(E)-6-amino-6-fluoro-5-methylhex-5-en-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085395
N-[(5Z,6E)-6-(aminomethylidene)-3-[5-(fluoromethyl)-1,2,3,4-tetrahydropyridin-3-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085543
(E)-N-ethyl-1-[(2S,6S)-6-[(2R)-2-fluoro-1,2-dihydropyridin-5-yl]-3-methylidene-2,6-dihydro-1H-pyridin-2-yl]-N-methylbut-2-en-2-amine
CID 89789243
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
5-fluoro-2-[1-(6-methylpiperidin-3-yl)ethylidene]-1H-pyridine
CID 123278977
(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
CID 130179797
(3E,5R,6E)-2-(1,2,4a,5,6,7-hexahydroquinolin-3-yl)-8,8-difluoro-5,7-dimethylocta-1,3,6-trien-3-amine
CID 130242712

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).