1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine

C18H25ClFN — CID 105397031

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(F)ccc1Cl)C1CCC2CCCCC2C1
InChIInChI=1S/C18H25ClFN/c1-21-18(16-11-15(20)8-9-17(16)19)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18,21H,2-7,10H2,1H3
InChIKeyPCQVBJLRQKWDOA-UHFFFAOYSA-N
MW309.86 g/mol
LogP5.35
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine (PubChem CID 105397031) has the molecular formula C18H25ClFN and a molecular weight of 309.86 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
PubChem CID105397031
Molecular FormulaC18H25ClFN
Molecular Weight309.86 g/mol
Exact Mass309.17
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(F)ccc1Cl)C1CCC2CCCCC2C1
InChIInChI=1S/C18H25ClFN/c1-21-18(16-11-15(20)8-9-17(16)19)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18,21H,2-7,10H2,1H3
InChIKeyPCQVBJLRQKWDOA-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-5-fluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105394836
1-(2-chloro-5-fluorophenyl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]methanamine
CID 105397310
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 115852814
[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(5-fluoro-2-methylphenyl)methyl]hydrazine
CID 105302141
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 115859863
1-(2-chloro-5-fluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 105396910
1-(3-bicyclo[3.1.0]hexanyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115851821
1-(2,5-dichlorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 65424192
1-cycloheptyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82932850
4-[(2,5-difluorophenyl)-(methylamino)methyl]cyclohexan-1-ol
CID 116957012
1-(2-bromo-4-fluorophenyl)-1-cycloheptyl-N-methylmethanamine
CID 105027896
1-(2-chloro-5-fluorophenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 105395374

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine (CID 105397031) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine is CNC(c1cc(F)ccc1Cl)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine?
The InChIKey is PCQVBJLRQKWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN/c1-21-18(16-11-15(20)8-9-17(16)19)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18,21H,2-7,10H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine has a molecular weight of 309.86 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 105397031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).