(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane

C20H29BrFNO — CID 143116922

IUPAC(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane
SMILESC=C(/C=C(\C)F)CC[C@H](O)CNC1(c2cccc(Br)c2)CC1.CC
InChIInChI=1S/C18H23BrFNO.C2H6/c1-13(10-14(2)20)6-7-17(22)12-21-18(8-9-18)15-4-3-5-16(19)11-15;1-2/h3-5,10-11,17,21-22H,1,6-9,12H2,2H3;1-2H3/b14-10+;/t17-;/m0./s1
InChIKeyPLMZHSJMVKNYIC-PKGLMKBXSA-N
MW398.36 g/mol
LogP5.62
Rot. Bonds8

About (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane

(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane (PubChem CID 143116922) has the molecular formula C20H29BrFNO and a molecular weight of 398.36 g/mol. Its IUPAC name is (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane.

Molecular Properties

Compound Name(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane
PubChem CID143116922
Molecular FormulaC20H29BrFNO
Molecular Weight398.36 g/mol
Exact Mass397.14
IUPAC Name(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane
SMILESC=C(/C=C(\C)F)CC[C@H](O)CNC1(c2cccc(Br)c2)CC1.CC
InChIInChI=1S/C18H23BrFNO.C2H6/c1-13(10-14(2)20)6-7-17(22)12-21-18(8-9-18)15-4-3-5-16(19)11-15;1-2/h3-5,10-11,17,21-22H,1,6-9,12H2,2H3;1-2H3/b14-10+;/t17-;/m0./s1
InChIKeyPLMZHSJMVKNYIC-PKGLMKBXSA-N
XLogP5.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3-bromophenyl)cyclohexyl]amino]-3-(3-fluoro-5-methylphenyl)sulfonylpropan-2-ol
CID 143107466
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392
1-(3-bromophenyl)-N-methylcyclopropan-1-amine;hydrochloride
CID 175203393
2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
1-(3-bromophenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 78855924
5-[[1-(3-bromophenyl)cyclohexyl]amino]pentanoic acid
CID 122121818
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
1-(3-bromophenyl)-N-(1-cyclopropylethyl)cyclopropan-1-amine
CID 115677263
5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
CID 70332646

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane?
The IUPAC name of (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane (CID 143116922) is (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane.
What is the SMILES notation for (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane?
The canonical SMILES for (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane is C=C(/C=C(\C)F)CC[C@H](O)CNC1(c2cccc(Br)c2)CC1.CC.
What is the InChIKey of (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane?
The InChIKey is PLMZHSJMVKNYIC-PKGLMKBXSA-N. The full InChI is InChI=1S/C18H23BrFNO.C2H6/c1-13(10-14(2)20)6-7-17(22)12-21-18(8-9-18)15-4-3-5-16(19)11-15;1-2/h3-5,10-11,17,21-22H,1,6-9,12H2,2H3;1-2H3/b14-10+;/t17-;/m0./s1.
What are the key properties of (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane?
(E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane has a molecular weight of 398.36 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[[1-(3-bromophenyl)cyclopropyl]amino]-7-fluoro-5-methylideneoct-6-en-2-ol;ethane is sourced from PubChem (CID 143116922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).