(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C16H21ClFNOS — CID 79909221

IUPAC(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(F)cc1Cl)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21ClFNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeyCYRWCSTZGOEHEX-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.17
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 79909221) has the molecular formula C16H21ClFNOS and a molecular weight of 329.87 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID79909221
Molecular FormulaC16H21ClFNOS
Molecular Weight329.87 g/mol
Exact Mass329.10
IUPAC Name(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1ccc(F)cc1Cl)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H21ClFNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2
InChIKeyCYRWCSTZGOEHEX-UHFFFAOYSA-N
XLogP4.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(5-fluoro-2-methylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79913997
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(3-chloro-2-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107102855
(2-bromo-4-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018090
(4-bromo-2-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanamine
CID 105012080
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016281
2-(3-fluorophenyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79908149
N-(2-chloro-5-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107528319
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 79909221) is (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is NC(c1ccc(F)cc1Cl)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is CYRWCSTZGOEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNOS/c17-14-9-12(18)1-2-13(14)15(19)11-3-6-20-16(10-11)4-7-21-8-5-16/h1-2,9,11,15H,3-8,10,19H2.
What are the key properties of (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
(2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 329.87 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 79909221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).