(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol

C16H22F2O2 — CID 90437314

IUPAC(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol
SMILESCCCCOC1CC=C(C2=CC[C@H](O)C(F)=C2F)CC1
InChIInChI=1S/C16H22F2O2/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(19)16(18)15(13)17/h4,8,12,14,19H,2-3,5-7,9-10H2,1H3/t12?,14-/m0/s1
InChIKeyRZCNNHFWXLZOQC-PYMCNQPYSA-N
MW284.35 g/mol
LogP4.12
Rot. Bonds5

About (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol

(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol (PubChem CID 90437314) has the molecular formula C16H22F2O2 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol
PubChem CID90437314
Molecular FormulaC16H22F2O2
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol
SMILESCCCCOC1CC=C(C2=CC[C@H](O)C(F)=C2F)CC1
InChIInChI=1S/C16H22F2O2/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(19)16(18)15(13)17/h4,8,12,14,19H,2-3,5-7,9-10H2,1H3/t12?,14-/m0/s1
InChIKeyRZCNNHFWXLZOQC-PYMCNQPYSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol (CID 90437314) is (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol is CCCCOC1CC=C(C2=CC[C@H](O)C(F)=C2F)CC1.
What is the InChIKey of (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol?
The InChIKey is RZCNNHFWXLZOQC-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H22F2O2/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(19)16(18)15(13)17/h4,8,12,14,19H,2-3,5-7,9-10H2,1H3/t12?,14-/m0/s1.
What are the key properties of (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol?
(1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol has a molecular weight of 284.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(4-butoxycyclohexen-1-yl)-2,3-difluorocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 90437314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).