(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine

C8H10F3N3 — CID 66517130

IUPAC(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1c(N)c(F)cc(F)c1F
InChIInChI=1S/C8H10F3N3/c9-3-1-4(10)8(14)6(7(3)11)5(13)2-12/h1,5H,2,12-14H2/t5-/m1/s1
InChIKeyQVAPUZQYCZKMBT-RXMQYKEDSA-N
MW205.18 g/mol
LogP0.64
Rot. Bonds2

About (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine

(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine (PubChem CID 66517130) has the molecular formula C8H10F3N3 and a molecular weight of 205.18 g/mol. Its IUPAC name is (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine
PubChem CID66517130
Molecular FormulaC8H10F3N3
Molecular Weight205.18 g/mol
Exact Mass205.08
IUPAC Name(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1c(N)c(F)cc(F)c1F
InChIInChI=1S/C8H10F3N3/c9-3-1-4(10)8(14)6(7(3)11)5(13)2-12/h1,5H,2,12-14H2/t5-/m1/s1
InChIKeyQVAPUZQYCZKMBT-RXMQYKEDSA-N
XLogP0.64
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(2-amino-3,5,6-trifluorophenyl)ethanol
CID 66514091
1-(4-amino-2,6-difluorophenyl)ethane-1,2-diamine
CID 77130849
1-(6-amino-2,3-difluorophenyl)ethane-1,2-diamine
CID 55274919
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3,4,6-trifluoroaniline
CID 66511828
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(1S)-1-(2-amino-6-fluorophenyl)ethane-1,2-diamine
CID 66516155
(1R)-1-(2,6-difluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171223663
(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
CID 55275012
ethane;2,3,5,6-tetrafluoroaniline
CID 154678720

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine (CID 66517130) is (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1c(N)c(F)cc(F)c1F.
What is the InChIKey of (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine?
The InChIKey is QVAPUZQYCZKMBT-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10F3N3/c9-3-1-4(10)8(14)6(7(3)11)5(13)2-12/h1,5H,2,12-14H2/t5-/m1/s1.
What are the key properties of (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine?
(1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine has a molecular weight of 205.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-amino-3,5,6-trifluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).