N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C12H13F3N2 — CID 151849646

IUPACN'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC#CCN(CCN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-2-7-17(8-6-16)11-5-3-4-10(9-11)12(13,14)15/h1,3-5,9H,6-8,16H2
InChIKeySIJYRQLSUBBARH-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.10
Rot. Bonds4

About N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 151849646) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID151849646
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC NameN'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESC#CCN(CCN)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-2-7-17(8-6-16)11-5-3-4-10(9-11)12(13,14)15/h1,3-5,9H,6-8,16H2
InChIKeySIJYRQLSUBBARH-UHFFFAOYSA-N
XLogP2.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944
2-[N-methyl-3-(trifluoromethyl)anilino]ethanol
CID 117029243
N'-(2-aminoethyl)-N'-[4-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 66328118
N-amino-N-[3-(trifluoromethyl)phenyl]methanimidamide
CID 123856257
N-ethyl-N-methyl-3-(trifluoromethyl)aniline;propane
CID 144923276
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethyl)phenyl]thiourea
CID 21480098
2-[2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 134617058
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62649946
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525

Frequently Asked Questions

What is the IUPAC name of N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 151849646) is N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is C#CCN(CCN)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is SIJYRQLSUBBARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-2-7-17(8-6-16)11-5-3-4-10(9-11)12(13,14)15/h1,3-5,9H,6-8,16H2.
What are the key properties of N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 242.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-prop-2-ynyl-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 151849646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).