(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine

C16H14ClF3N4O3 — CID 146215185

IUPAC(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
SMILESNc1nc2cc(n1)N1CCCOC[C@@H]1c1cc(c(OC(F)(F)F)cc1Cl)O2
InChIInChI=1S/C16H14ClF3N4O3/c17-9-5-12(27-16(18,19)20)11-4-8(9)10-7-25-3-1-2-24(10)13-6-14(26-11)23-15(21)22-13/h4-6,10H,1-3,7H2,(H2,21,22,23)/t10-/m1/s1
InChIKeyDPNGTGKVLROEAO-SNVBAGLBSA-N
MW402.76 g/mol
LogP3.68
Rot. Bonds1

About (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine

(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine (PubChem CID 146215185) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine.

Molecular Properties

Compound Name(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
PubChem CID146215185
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine
SMILESNc1nc2cc(n1)N1CCCOC[C@@H]1c1cc(c(OC(F)(F)F)cc1Cl)O2
InChIInChI=1S/C16H14ClF3N4O3/c17-9-5-12(27-16(18,19)20)11-4-8(9)10-7-25-3-1-2-24(10)13-6-14(26-11)23-15(21)22-13/h4-6,10H,1-3,7H2,(H2,21,22,23)/t10-/m1/s1
InChIKeyDPNGTGKVLROEAO-SNVBAGLBSA-N
XLogP3.68
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The IUPAC name of (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine (CID 146215185) is (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine.
What is the SMILES notation for (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The canonical SMILES for (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine is Nc1nc2cc(n1)N1CCCOC[C@@H]1c1cc(c(OC(F)(F)F)cc1Cl)O2.
What is the InChIKey of (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
The InChIKey is DPNGTGKVLROEAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c17-9-5-12(27-16(18,19)20)11-4-8(9)10-7-25-3-1-2-24(10)13-6-14(26-11)23-15(21)22-13/h4-6,10H,1-3,7H2,(H2,21,22,23)/t10-/m1/s1.
What are the key properties of (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine?
(8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine has a molecular weight of 402.76 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-10-chloro-12-(trifluoromethoxy)-6,14-dioxa-2,16,18-triazatetracyclo[13.3.1.19,13.02,8]icosa-1(19),9(20),10,12,15,17-hexaen-17-amine is sourced from PubChem (CID 146215185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).