(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine

C16H12BrClF3NO — CID 164674569

IUPAC(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine
SMILESFC(F)(F)c1ccc(Br)c(N[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C16H12BrClF3NO/c17-13-3-1-10(16(19,20)21)7-14(13)22-12-6-9-5-11(18)2-4-15(9)23-8-12/h1-5,7,12,22H,6,8H2/t12-/m0/s1
InChIKeyPOBBDMBBBJYKQV-LBPRGKRZSA-N
MW406.63 g/mol
LogP5.54
Rot. Bonds2

About (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine

(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine (PubChem CID 164674569) has the molecular formula C16H12BrClF3NO and a molecular weight of 406.63 g/mol. Its IUPAC name is (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine
PubChem CID164674569
Molecular FormulaC16H12BrClF3NO
Molecular Weight406.63 g/mol
Exact Mass404.97
IUPAC Name(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine
SMILESFC(F)(F)c1ccc(Br)c(N[C@@H]2COc3ccc(Cl)cc3C2)c1
InChIInChI=1S/C16H12BrClF3NO/c17-13-3-1-10(16(19,20)21)7-14(13)22-12-6-9-5-11(18)2-4-15(9)23-8-12/h1-5,7,12,22H,6,8H2/t12-/m0/s1
InChIKeyPOBBDMBBBJYKQV-LBPRGKRZSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine (CID 164674569) is (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine is FC(F)(F)c1ccc(Br)c(N[C@@H]2COc3ccc(Cl)cc3C2)c1.
What is the InChIKey of (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is POBBDMBBBJYKQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12BrClF3NO/c17-13-3-1-10(16(19,20)21)7-14(13)22-12-6-9-5-11(18)2-4-15(9)23-8-12/h1-5,7,12,22H,6,8H2/t12-/m0/s1.
What are the key properties of (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine?
(3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 406.63 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-chloro-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 164674569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).