N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C14H18F3N3O — CID 166241988

IUPACN-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESFC(F)(F)Oc1ccc(CCNC2=NCCCCN2)cc1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)21-12-5-3-11(4-6-12)7-10-20-13-18-8-1-2-9-19-13/h3-6H,1-2,7-10H2,(H2,18,19,20)
InChIKeyFHKZGUSOTKBTAH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.46
Rot. Bonds4

About N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 166241988) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID166241988
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC NameN-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESFC(F)(F)Oc1ccc(CCNC2=NCCCCN2)cc1
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)21-12-5-3-11(4-6-12)7-10-20-13-18-8-1-2-9-19-13/h3-6H,1-2,7-10H2,(H2,18,19,20)
InChIKeyFHKZGUSOTKBTAH-UHFFFAOYSA-N
XLogP2.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 126835601
2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide
CID 166242009
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914624
1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 119114739
N-[2-(3-methylphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917745
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465916
2-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidine
CID 43329124
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexanamine
CID 126728159
N-[2-(4-nitrophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115611145
2-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine
CID 104703817
N-[2-(cyclohexen-1-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914322

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 166241988) is N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is FC(F)(F)Oc1ccc(CCNC2=NCCCCN2)cc1.
What is the InChIKey of N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is FHKZGUSOTKBTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)21-12-5-3-11(4-6-12)7-10-20-13-18-8-1-2-9-19-13/h3-6H,1-2,7-10H2,(H2,18,19,20).
What are the key properties of N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 301.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 166241988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).