3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine

C18H19F4N5O — CID 162739849

IUPAC3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine
SMILESNC1=C(N(N)c2cc(Oc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1N
InChIInChI=1S/C18H19F4N5O/c19-11-6-10(18(20,21)22)7-13(8-11)28-12-4-5-26-16(9-12)27(25)15-3-1-2-14(23)17(15)24/h4-9,14H,1-3,23-25H2
InChIKeyCFBDBSAUEKNCDX-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.39
Rot. Bonds4

About 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine

3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine (PubChem CID 162739849) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine.

Molecular Properties

Compound Name3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine
PubChem CID162739849
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine
SMILESNC1=C(N(N)c2cc(Oc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1N
InChIInChI=1S/C18H19F4N5O/c19-11-6-10(18(20,21)22)7-13(8-11)28-12-4-5-26-16(9-12)27(25)15-3-1-2-14(23)17(15)24/h4-9,14H,1-3,23-25H2
InChIKeyCFBDBSAUEKNCDX-UHFFFAOYSA-N
XLogP3.39
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
CID 162739870
4-[[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-(methylideneamino)amino]-5-methyl-2,3-dihydro-1H-pyridin-6-one
CID 156735554
N-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
CID 122654888
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 169001564
O-[3-fluoro-5-(trifluoromethyl)phenyl]hydroxylamine
CID 162421856
N-[4-(3-amino-5-fluorophenoxy)-2-pyridinyl]cyclopropanecarboxamide
CID 118231309
8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 142503918
N'-cyclopentyl-N'-[4-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 66330875
(1R)-5-fluoro-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 131418002
N-[4-[4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-3-methylphenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 158668032
N-(3,3-difluorocyclobutyl)-4-(3-fluoro-4-propan-2-ylphenoxy)-N-methylpyridin-2-amine
CID 174271631
1-(3-bromopropoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 162393577

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine?
The IUPAC name of 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine (CID 162739849) is 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine.
What is the SMILES notation for 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine?
The canonical SMILES for 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine is NC1=C(N(N)c2cc(Oc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1N.
What is the InChIKey of 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine?
The InChIKey is CFBDBSAUEKNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O/c19-11-6-10(18(20,21)22)7-13(8-11)28-12-4-5-26-16(9-12)27(25)15-3-1-2-14(23)17(15)24/h4-9,14H,1-3,23-25H2.
What are the key properties of 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine?
3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine has a molecular weight of 397.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine is sourced from PubChem (CID 162739849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).