(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

C18H21ClFN3 — CID 129160233

IUPAC(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCN(N)[C@H]1CC[C@@H](c2ccc(CF)c(Cl)c2)c2ccc(N)cc21
InChIInChI=1S/C18H21ClFN3/c1-23(22)18-7-6-14(15-5-4-13(21)9-16(15)18)11-2-3-12(10-20)17(19)8-11/h2-5,8-9,14,18H,6-7,10,21-22H2,1H3/t14-,18-/m0/s1
InChIKeyVTLAFPLPOPPPEX-KSSFIOAISA-N
MW333.84 g/mol
LogP4.16
Rot. Bonds3

About (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 129160233) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID129160233
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCN(N)[C@H]1CC[C@@H](c2ccc(CF)c(Cl)c2)c2ccc(N)cc21
InChIInChI=1S/C18H21ClFN3/c1-23(22)18-7-6-14(15-5-4-13(21)9-16(15)18)11-2-3-12(10-20)17(19)8-11/h2-5,8-9,14,18H,6-7,10,21-22H2,1H3/t14-,18-/m0/s1
InChIKeyVTLAFPLPOPPPEX-KSSFIOAISA-N
XLogP4.16
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (CID 129160233) is (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is CN(N)[C@H]1CC[C@@H](c2ccc(CF)c(Cl)c2)c2ccc(N)cc21.
What is the InChIKey of (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is VTLAFPLPOPPPEX-KSSFIOAISA-N. The full InChI is InChI=1S/C18H21ClFN3/c1-23(22)18-7-6-14(15-5-4-13(21)9-16(15)18)11-2-3-12(10-20)17(19)8-11/h2-5,8-9,14,18H,6-7,10,21-22H2,1H3/t14-,18-/m0/s1.
What are the key properties of (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
(5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 333.84 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[amino(methyl)amino]-5-[3-chloro-4-(fluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 129160233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).