(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol

C13H15BrO — CID 134954259

IUPAC(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol
SMILESC=C[C@@H](C1CC1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-2-12(9-3-4-9)13(15)10-5-7-11(14)8-6-10/h2,5-9,12-13,15H,1,3-4H2/t12-,13-/m0/s1
InChIKeyYLGCMJSRGFTXNQ-STQMWFEESA-N
MW267.17 g/mol
LogP3.69
Rot. Bonds4

About (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol

(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol (PubChem CID 134954259) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol
PubChem CID134954259
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol
SMILESC=C[C@@H](C1CC1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO/c1-2-12(9-3-4-9)13(15)10-5-7-11(14)8-6-10/h2,5-9,12-13,15H,1,3-4H2/t12-,13-/m0/s1
InChIKeyYLGCMJSRGFTXNQ-STQMWFEESA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-methylbut-3-en-1-ol
CID 14111207
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
(1S)-1-(4-bromophenyl)prop-2-en-1-ol
CID 25140431
3-amino-2-(4-bromophenyl)-1-cyclopropylpropan-1-ol
CID 65186501
(1S,2R)-1-(4-bromophenyl)-2-(4-methoxyphenyl)but-3-en-1-ol
CID 101336331
1-bromo-4-but-3-en-2-ylbenzene
CID 575789
1-bromo-4-(1-iodoprop-2-enyl)benzene
CID 69469784
1-bromo-4-[(2R)-but-3-en-2-yl]benzene
CID 11241287
(1R)-1-(4-bromophenyl)-2-methylidenebut-3-en-1-ol
CID 102412328
2-[[2-(4-bromophenyl)-2-hydroxyethyl]-methylamino]-1-cyclopropylethanol
CID 111858636
(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 101184774
(4-bromophenyl)-(1-methylpiperidin-4-yl)methanol
CID 58042206

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol (CID 134954259) is (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol is C=C[C@@H](C1CC1)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol?
The InChIKey is YLGCMJSRGFTXNQ-STQMWFEESA-N. The full InChI is InChI=1S/C13H15BrO/c1-2-12(9-3-4-9)13(15)10-5-7-11(14)8-6-10/h2,5-9,12-13,15H,1,3-4H2/t12-,13-/m0/s1.
What are the key properties of (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol?
(1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol has a molecular weight of 267.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-bromophenyl)-2-cyclopropylbut-3-en-1-ol is sourced from PubChem (CID 134954259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).