trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine

C19H28FNOS — CID 97321917

IUPACtrans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCS[C@@H]1CCCC[C@H]1NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C19H28FNOS/c1-23-18-5-3-2-4-17(18)21-14-19(10-12-22-13-11-19)15-6-8-16(20)9-7-15/h6-9,17-18,21H,2-5,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyMUNJNPOELPDDNT-QZTJIDSGSA-N
MW337.50 g/mol
LogP4.14
Rot. Bonds5

About trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine

trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine (PubChem CID 97321917) has the molecular formula C19H28FNOS and a molecular weight of 337.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine
PubChem CID97321917
Molecular FormulaC19H28FNOS
Molecular Weight337.50 g/mol
Exact Mass337.19
IUPAC Nametrans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCS[C@@H]1CCCC[C@H]1NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C19H28FNOS/c1-23-18-5-3-2-4-17(18)21-14-19(10-12-22-13-11-19)15-6-8-16(20)9-7-15/h6-9,17-18,21H,2-5,10-14H2,1H3/t17-,18-/m1/s1
InChIKeyMUNJNPOELPDDNT-QZTJIDSGSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine with MolForge

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Related Compounds

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine
CID 75427715
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-morpholin-3-ylcyclopentan-1-amine;hydrochloride
CID 120914474
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-morpholin-3-ylcyclopentan-1-amine
CID 120915787
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
CID 71796603
3-ethylsulfanyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 47070997
1-(2,5-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843098
(1S)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94614538
N-[[4-(4-propan-2-ylphenyl)oxan-4-yl]methyl]cyclopropanamine
CID 62594253
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
4-ethoxy-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451467
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanylcyclohexan-1-amine
CID 113262761

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine (CID 97321917) is trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine is CS[C@@H]1CCCC[C@H]1NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine?
The InChIKey is MUNJNPOELPDDNT-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H28FNOS/c1-23-18-5-3-2-4-17(18)21-14-19(10-12-22-13-11-19)15-6-8-16(20)9-7-15/h6-9,17-18,21H,2-5,10-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine?
trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine has a molecular weight of 337.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 97321917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).