trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine

C18H29F6N — CID 170112954

IUPACtrans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN[C@H]1CC[C@H](C(F)(F)F)C(C2C[C@@H](C(C)C)CC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C18H29F6N/c1-10(2)11-4-6-15(17(19,20)21)13(8-11)14-9-12(25-3)5-7-16(14)18(22,23)24/h10-16,25H,4-9H2,1-3H3/t11-,12-,13?,14?,15-,16-/m0/s1
InChIKeyZJUYXMZIRNZUMJ-NEIKPWQTSA-N
MW373.43 g/mol
LogP5.80
Rot. Bonds3

About trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine

trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 170112954) has the molecular formula C18H29F6N and a molecular weight of 373.43 g/mol. Its IUPAC name is trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID170112954
Molecular FormulaC18H29F6N
Molecular Weight373.43 g/mol
Exact Mass373.22
IUPAC Nametrans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN[C@H]1CC[C@H](C(F)(F)F)C(C2C[C@@H](C(C)C)CC[C@@H]2C(F)(F)F)C1
InChIInChI=1S/C18H29F6N/c1-10(2)11-4-6-15(17(19,20)21)13(8-11)14-9-12(25-3)5-7-16(14)18(22,23)24/h10-16,25H,4-9H2,1-3H3/t11-,12-,13?,14?,15-,16-/m0/s1
InChIKeyZJUYXMZIRNZUMJ-NEIKPWQTSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 170112954) is trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine is CN[C@H]1CC[C@H](C(F)(F)F)C(C2C[C@@H](C(C)C)CC[C@@H]2C(F)(F)F)C1.
What is the InChIKey of trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is ZJUYXMZIRNZUMJ-NEIKPWQTSA-N. The full InChI is InChI=1S/C18H29F6N/c1-10(2)11-4-6-15(17(19,20)21)13(8-11)14-9-12(25-3)5-7-16(14)18(22,23)24/h10-16,25H,4-9H2,1-3H3/t11-,12-,13?,14?,15-,16-/m0/s1.
What are the key properties of trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine?
trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 373.43 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-N-methyl-3-[(2S,5S)-5-propan-2-yl-2-(trifluoromethyl)cyclohexyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 170112954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).