3-fluoro-2-methyl-N-pent-4-ynylaniline

C12H14FN — CID 115872054

IUPAC3-fluoro-2-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1cccc(F)c1C
InChIInChI=1S/C12H14FN/c1-3-4-5-9-14-12-8-6-7-11(13)10(12)2/h1,6-8,14H,4-5,9H2,2H3
InChIKeyCVHHINNEQYTBCC-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.96
Rot. Bonds4

About 3-fluoro-2-methyl-N-pent-4-ynylaniline

3-fluoro-2-methyl-N-pent-4-ynylaniline (PubChem CID 115872054) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-fluoro-2-methyl-N-pent-4-ynylaniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-N-pent-4-ynylaniline
PubChem CID115872054
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-2-methyl-N-pent-4-ynylaniline
SMILESC#CCCCNc1cccc(F)c1C
InChIInChI=1S/C12H14FN/c1-3-4-5-9-14-12-8-6-7-11(13)10(12)2/h1,6-8,14H,4-5,9H2,2H3
InChIKeyCVHHINNEQYTBCC-UHFFFAOYSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-methyl-N-octylaniline
CID 55191614
2-N-pent-4-ynylbenzene-1,2-diamine
CID 175575608
2-(3-fluoro-2-methylanilino)ethanesulfonamide
CID 114384957
4-bromo-2-fluoro-N-pent-4-ynylaniline
CID 115871934
3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
N-pent-4-ynyl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 115871884
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
3-(3-fluoro-2-methylanilino)-N-propan-2-ylpropanamide
CID 62623240
N-hex-5-ynylaniline
CID 166956597
3-fluoro-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 63453660
2-fluoro-N-pent-4-ynylpyrimidin-4-amine
CID 164645331

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-N-pent-4-ynylaniline?
The IUPAC name of 3-fluoro-2-methyl-N-pent-4-ynylaniline (CID 115872054) is 3-fluoro-2-methyl-N-pent-4-ynylaniline.
What is the SMILES notation for 3-fluoro-2-methyl-N-pent-4-ynylaniline?
The canonical SMILES for 3-fluoro-2-methyl-N-pent-4-ynylaniline is C#CCCCNc1cccc(F)c1C.
What is the InChIKey of 3-fluoro-2-methyl-N-pent-4-ynylaniline?
The InChIKey is CVHHINNEQYTBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN/c1-3-4-5-9-14-12-8-6-7-11(13)10(12)2/h1,6-8,14H,4-5,9H2,2H3.
What are the key properties of 3-fluoro-2-methyl-N-pent-4-ynylaniline?
3-fluoro-2-methyl-N-pent-4-ynylaniline has a molecular weight of 191.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-N-pent-4-ynylaniline is sourced from PubChem (CID 115872054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).