N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine

C16H14F3NO — CID 63051373

IUPACN-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFc1cc(CNC2CCOc3ccccc32)cc(F)c1F
InChIInChI=1S/C16H14F3NO/c17-12-7-10(8-13(18)16(12)19)9-20-14-5-6-21-15-4-2-1-3-11(14)15/h1-4,7-8,14,20H,5-6,9H2
InChIKeyFGTHSGTWINAWPO-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.72
Rot. Bonds3

About N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine

N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 63051373) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID63051373
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC NameN-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
SMILESFc1cc(CNC2CCOc3ccccc32)cc(F)c1F
InChIInChI=1S/C16H14F3NO/c17-12-7-10(8-13(18)16(12)19)9-20-14-5-6-21-15-4-2-1-3-11(14)15/h1-4,7-8,14,20H,5-6,9H2
InChIKeyFGTHSGTWINAWPO-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-2,6-difluorophenol
CID 79831854
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 106263406
N-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 62760281
N-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221295
N-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 12851989
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61015894
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
N-benzyl-6-bromo-3,4-dihydro-2H-chromen-4-amine
CID 43757033
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 102833135

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine (CID 63051373) is N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine is Fc1cc(CNC2CCOc3ccccc32)cc(F)c1F.
What is the InChIKey of N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is FGTHSGTWINAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c17-12-7-10(8-13(18)16(12)19)9-20-14-5-6-21-15-4-2-1-3-11(14)15/h1-4,7-8,14,20H,5-6,9H2.
What are the key properties of N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine?
N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 293.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 63051373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).