1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine

C17H27ClFNO — CID 103035648

IUPAC1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
SMILESCCCNC(CCC(C)(C)OC)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H27ClFNO/c1-5-10-20-15(8-9-17(2,3)21-4)11-13-6-7-14(19)12-16(13)18/h6-7,12,15,20H,5,8-11H2,1-4H3
InChIKeyDSTJMDPSOSHWFI-UHFFFAOYSA-N
MW315.86 g/mol
LogP4.59
Rot. Bonds9

About 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine

1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine (PubChem CID 103035648) has the molecular formula C17H27ClFNO and a molecular weight of 315.86 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
PubChem CID103035648
Molecular FormulaC17H27ClFNO
Molecular Weight315.86 g/mol
Exact Mass315.18
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
SMILESCCCNC(CCC(C)(C)OC)Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H27ClFNO/c1-5-10-20-15(8-9-17(2,3)21-4)11-13-6-7-14(19)12-16(13)18/h6-7,12,15,20H,5,8-11H2,1-4H3
InChIKeyDSTJMDPSOSHWFI-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine (CID 103035648) is 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine is CCCNC(CCC(C)(C)OC)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine?
The InChIKey is DSTJMDPSOSHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFNO/c1-5-10-20-15(8-9-17(2,3)21-4)11-13-6-7-14(19)12-16(13)18/h6-7,12,15,20H,5,8-11H2,1-4H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine?
1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine has a molecular weight of 315.86 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine is sourced from PubChem (CID 103035648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).