cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine

C24H13F14N3 — CID 101195364

IUPACcis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine
SMILESFc1cc(NC2C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C2)c(F)c(F)c1F
InChIInChI=1S/C24H13F14N3/c25-8-4-9(11(27)12(28)10(8)26)39-5-1-6(40-23-19(35)15(31)13(29)16(32)20(23)36)3-7(2-5)41-24-21(37)17(33)14(30)18(34)22(24)38/h4-7,39-41H,1-3H2/t5?,6-,7+
InChIKeyLVDGTAPWFVGVAB-DGUCWDHESA-N
MW609.36 g/mol
LogP7.56
Rot. Bonds6

About cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine

cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine (PubChem CID 101195364) has the molecular formula C24H13F14N3 and a molecular weight of 609.36 g/mol. Its IUPAC name is cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine
PubChem CID101195364
Molecular FormulaC24H13F14N3
Molecular Weight609.36 g/mol
Exact Mass609.09
IUPAC Namecis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine
SMILESFc1cc(NC2C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C2)c(F)c(F)c1F
InChIInChI=1S/C24H13F14N3/c25-8-4-9(11(27)12(28)10(8)26)39-5-1-6(40-23-19(35)15(31)13(29)16(32)20(23)36)3-7(2-5)41-24-21(37)17(33)14(30)18(34)22(24)38/h4-7,39-41H,1-3H2/t5?,6-,7+
InChIKeyLVDGTAPWFVGVAB-DGUCWDHESA-N
XLogP7.56
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.36
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylcyclohexyl)-2,3,5,6-tetrafluoroaniline
CID 107643599
N-(3,5-dimethylcyclohexyl)-2,3,5-trifluoroaniline
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N-(2,3,5-trifluorophenyl)oxan-4-amine
CID 62810329
N-(3-cyclopropylcyclohexyl)-2,3,5,6-tetrafluoroaniline
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N-(2,3,5,6-tetrafluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 107643806
2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline
CID 62810502
2,3,4-trifluoro-N-(3-methoxycyclobutyl)aniline
CID 106821253
2,2-dimethyl-N-(2,3,4,5,6-pentafluorophenyl)-1,3-dioxan-5-amine
CID 106658935
2,3,4,5-tetrafluoro-N-(2,3,5-trifluorophenyl)aniline
CID 22348698
N-(2,3,5,6-tetrafluorophenyl)oxepan-4-amine
CID 107644116
N-(2,3,4-trifluorophenyl)cycloheptanamine
CID 29277673
N-(2,3,5,6-tetrafluorophenyl)thian-3-amine
CID 107643661

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine?
The IUPAC name of cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine (CID 101195364) is cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine.
What is the SMILES notation for cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine?
The canonical SMILES for cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine is Fc1cc(NC2C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C[C@@H](Nc3c(F)c(F)c(F)c(F)c3F)C2)c(F)c(F)c1F.
What is the InChIKey of cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine?
The InChIKey is LVDGTAPWFVGVAB-DGUCWDHESA-N. The full InChI is InChI=1S/C24H13F14N3/c25-8-4-9(11(27)12(28)10(8)26)39-5-1-6(40-23-19(35)15(31)13(29)16(32)20(23)36)3-7(2-5)41-24-21(37)17(33)14(30)18(34)22(24)38/h4-7,39-41H,1-3H2/t5?,6-,7+.
What are the key properties of cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine?
cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine has a molecular weight of 609.36 g/mol, XLogP of 7.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N,3-N-bis(2,3,4,5,6-pentafluorophenyl)-5-N-(2,3,4,5-tetrafluorophenyl)cyclohexane-1,3,5-triamine is sourced from PubChem (CID 101195364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).