(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C16H21F2NO — CID 52911661

IUPAC(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCCC2Nc1cccc(F)c1F
InChIInChI=1S/C16H21F2NO/c17-12-7-4-8-13(15(12)18)19-14-9-3-6-11-5-1-2-10-16(11,14)20/h4,7-8,11,14,19-20H,1-3,5-6,9-10H2/t11-,14?,16-/m1/s1
InChIKeyAIPLISPOZKCVAM-YTXUZFAGSA-N
MW281.35 g/mol
LogP3.85
Rot. Bonds2

About (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 52911661) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID52911661
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@]12CCCC[C@@H]1CCCC2Nc1cccc(F)c1F
InChIInChI=1S/C16H21F2NO/c17-12-7-4-8-13(15(12)18)19-14-9-3-6-11-5-1-2-10-16(11,14)20/h4,7-8,11,14,19-20H,1-3,5-6,9-10H2/t11-,14?,16-/m1/s1
InChIKeyAIPLISPOZKCVAM-YTXUZFAGSA-N
XLogP3.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,8aR)-4-(2,3,5-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 52911608
(4R,4aR,8aR)-4-(1H-indol-4-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 129388129
(4aR,8aR)-4-(2,4,6-trifluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 52911605
(4S,4aS,8aR)-4-(pyridin-3-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 129388327
N-(2,2-dimethylcyclohexyl)-2-fluoro-3-methylaniline
CID 114254485
N-(2,2-dimethylcyclohexyl)-2-fluoroaniline
CID 79828760
(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 52911953
1-[(2,3-difluoroanilino)methyl]cyclohexan-1-ol
CID 61077001
N-(2,3-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61075905
4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
CID 65089879
N-(2,3-difluorophenyl)-2-(1-hydroxycyclohexyl)acetamide
CID 111537333
5-(7,8-dihydroisoquinolin-1-ylamino)-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-ol
CID 123164448

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 52911661) is (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is O[C@]12CCCC[C@@H]1CCCC2Nc1cccc(F)c1F.
What is the InChIKey of (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is AIPLISPOZKCVAM-YTXUZFAGSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-12-7-4-8-13(15(12)18)19-14-9-3-6-11-5-1-2-10-16(11,14)20/h4,7-8,11,14,19-20H,1-3,5-6,9-10H2/t11-,14?,16-/m1/s1.
What are the key properties of (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 281.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(2,3-difluoroanilino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 52911661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).